Table of contents for issues of International Journal of Quantum Chemistry

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Volume 17, Number 1, January, 1980
Volume 17, Number 2, February, 1980
Volume 17, Number 3, March, 1980
Volume 17, Number 4, April, 1980
Volume 17, Number 5, May, 1980
Volume 17, Number 6, June, 1980
Volume 18, Number 1, July, 1980
Volume 18, Number 2, August, 1980
Volume 18, Number 3, September, 1980
Volume 18, Number 4, October, 1980
Volume 18, Number 5, November, 1980
Volume 18, Number 6, December, 1980
Volume 18, Number S7, March 5--8, 1980
Volume 18, Number S14, March 10--20, 1980
Volume 19, Number 2, February, 1981
Volume 19, Number 3, March, 1981
Volume 19, Number 4, April, 1981
Volume 19, Number 5, May, 1981
Volume 19, Number 6, June, 1981
Volume 20, Number 1, July, 1981
Volume 20, Number 2, August, 1981
Volume 20, Number 3, September, 1981
Volume 20, Number 4, October, 1981
Volume 20, Number 5, November, 1981
Volume 20, Number 6, December, 1981
Volume 20, Number S8, March 5--7, 1981
Volume 20, Number S15, March 8--14, 1981
Volume 21, Number 1, January, 1982
Volume 21, Number 2, February, 1982
Volume 21, Number 3, March, 1982
Volume 21, Number 4, April, 1982
Volume 21, Number 5, May, 1982
Volume 21, Number 6, June, 1982
Volume 22, Number 1, July, 1982
Volume 22, Number 2, August, 1982
Volume 22, Number 3, September, 1982
Volume 22, Number 4, October, 1982
Volume 22, Number 5, November, 1982
Volume 22, Number 6, December, 1982
Volume 22, Number S9, March 4--6, 1982
Volume 22, Number S16, March 1--13, 1982
Volume 23, Number 1, January, 1983
Volume 23, Number 2, February, 1983
Volume 23, Number 3, March, 1983
Volume 23, Number 4, April, 1983
Volume 23, Number 5, May, 1983
Volume 23, Number 6, June, 1983
Volume 24, Number 1, July, 1983
Volume 24, Number 2, August, 1983
Volume 24, Number 3, September, 1983
Volume 24, Number 4, October, 1983
Volume 24, Number 5, November, 1983
Volume 24, Number 6, December, 1983
Volume 24, Number S10, March 14--16, 1983
Volume 24, Number S17, March 3--12, 1983
Volume 25, Number 1, January, 1984
Volume 25, Number 2, February, 1984
Volume 25, Number 3, March, 1984
Volume 25, Number 4, April, 1984
Volume 25, Number 5, May, 1984
Volume 25, Number 6, June, 1984
Volume 26, Number 1, July, 1984
Volume 26, Number 2, August, 1984
Volume 26, Number 3, September, 1984
Volume 26, Number 4, October, 1984
Volume 26, Number 5, November, 1984
Volume 26, Number 6, December, 1984
Volume 26, Number S11, March 12--15, 1984
Volume 26, Number S18, March 1--15, 1984
Volume 27, Number 1, January, 1985
Volume 27, Number 2, February, 1985
Volume 27, Number 3, March, 1985
Volume 27, Number 4, April, 1985
Volume 27, Number 5, May, 1985
Volume 27, Number 6, June, 1985
Volume 28, Number 1, July, 1985
Volume 28, Number 2, August, 1985
Volume 28, Number 3, September, 1985
Volume 28, Number 4, October, 1985
Volume 28, Number 5, November, 1985
Volume 28, Number 6, December, 1985
Volume 28, Number S12, March 14--16, 1985
Volume 28, Number S19, March 18--23, 1985
Volume 29, Number 1, January, 1986
Volume 29, Number 2, February, 1986
Volume 29, Number 3, March, 1986
Volume 29, Number 4, April, 1986
Volume 29, Number 5, May, 1986
Volume 29, Number 6, June, 1986
Volume 30, Number 1, July, 1986
Volume 30, Number 2, August, 1986
Volume 30, Number 3, September, 1986
Volume 30, Number 4, October, 1986
Volume 30, Number 5, November, 1986
Volume 30, Number 6, December, 1986
Volume 30, Number S13, March 6--8, 1986
Volume 30, Number S20, March 10--15, 1986
Volume 31, Number 1, January, 1987
Volume 31, Number 2, February, 1987
Volume 31, Number 3, March, 1987
Volume 31, Number 4, April, 1987
Volume 31, Number 5, May, 1987
Volume 31, Number 6, June, 1987
Volume 32, Number 1, July, 1987
Volume 32, Number 2, August, 1987
Volume 32, Number 3, September, 1987
Volume 32, Number 4, October, 1987
Volume 32, Number 5, November, 1987
Volume 32, Number 6, December, 1987
Volume 32, Number S14, March 14, 1987
Volume 32, Number S21, March 12, 1987
Volume 33, Number 1, January, 1988
Volume 33, Number 2, February, 1988
Volume 33, Number 3, March, 1988
Volume 33, Number 4, April, 1988
Volume 33, Number 5, May, 1988
Volume 33, Number 6, June, 1988
Volume 34, Number 1, July, 1988
Volume 34, Number 2, August, 1988
Volume 34, Number 3, September, 1988
Volume 34, Number 4, October, 1988
Volume 34, Number 5, November, 1988
Volume 34, Number 6, December, 1988
Volume 34, Number S15, March 12--19, 1988
Volume 34, Number S22, March 12--19, 1988
Volume 35, Number 1, January, 1989
Volume 35, Number 2, February, 1989
Volume 35, Number 3, March, 1989
Volume 35, Number 4, April, 1989
Volume 35, Number 5, May, 1989
Volume 35, Number 6, June, 1989
Volume 36, Number 1, July, 1989
Volume 36, Number 2, August, 1989
Volume 36, Number 3, September, 1989
Volume 36, Number 4, October, 1989
Volume 36, Number 5, November, 1989
Volume 36, Number 6, December, 1989
Volume 36, Number S16, April 1--8, 1989
Volume 36, Number S23, April 1--8, 1989


International Journal of Quantum Chemistry
Volume 17, Number 1, January, 1980

         Frederik J. Belinfante   Density matrix formulation of quantum
                                  theory and its physical interpretation   1--24
                M. D. Girardeau   Second quantization for composite
                                  particles, reactive collisions, and
                                  unstable particles . . . . . . . . . . . 25--35
                      E. Recami   Explaining the ``large numbers'' via a
                                  unified (classical) theory of strong and
                                  gravitational interactions . . . . . . . 37--40
                      R. Jackiw   Time-dependent variational principle in
                                  quantum field theory . . . . . . . . . . 41--46
                  A. A. Broyles   Coordinate measurements and operators    47--74
            M. Fusco-Girard and   
                 F. Mancini and   
                    M. Marinaro   Quantum-field theory and electrodynamics
                                  of superconducting systems . . . . . . . 75--82
                  P. Jasselette   Interventions in the panel discussion on
                                  measurement process and interpretation
                                  of quantum mechanics . . . . . . . . . . 83--84
                     Yutze Chow   Fiber bundles, sheaf theory, and
                                  generalization of differentiable
                                  manifolds in physics . . . . . . . . . . 85--97
           K. Ingólfsson   Notes on asymptotic series by
                                  H$^0$-strictly singular perturbations    99--106
          Gérard G. Emch   Irreversibility, decay, and asymptotic
                                  dynamics . . . . . . . . . . . . . . . . 107--120
                    H. S. Green   Semigroups and the density matrix
                                  formulation of quantum mechanics . . . . 121--132
                Geoffrey Hunter   Nodeless wave function quantum theory    133--137
             Francis R. Halpern   Classical limit of a nonseparable
                                  problem with exchange: Comparison of
                                  classical and quantum mechanics  . . . . 139--143
                Pierre Claverie   Some remarks concerning the simulation
                                  of stochastic processes on digital
                                  computers  . . . . . . . . . . . . . . . 145--148
              Osvaldo Goscinski   Book Review: \booktitleExcited states in
                                  quantum chemistry. Edited by Cleantes
                                  Nicolaides and D. R. Beck. D. Reidel
                                  Publishing Co., Dordrecht, 1979. 576 pp.
                                  Price: \$59.00}  . . . . . . . . . . . . 149--149
                      Anonymous   ACS symposium  . . . . . . . . . . . . . 151--151
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 17, Number 2, February, 1980

         C. Duprez-Quesnoit and   
                     J. Tillieu   Definition of invariant molecular
                                  tensors in an origin change. I. General
                                  formalism  . . . . . . . . . . . . . . . 155--167
             C. Duprez-Quesnoit   Definition of invariant molecular
                                  tensors in an origin change. II.
                                  Refraction and Faraday effect  . . . . . 169--179
           A. Macías and   
                       A. Riera   Use of molecular properties in the
                                  one-dimensional model of nonadiabatic
                                  transitions  . . . . . . . . . . . . . . 181--194
                   Ivan Huba\vc   Comments on the
                                  exclusion-principle-violating diagrams
                                  cancellation in correlations energy
                                  calculation by many-body
                                  Rayleigh--Schrödinger perturbation theory 195--209
                  J. Douady and   
                  V. Barone and   
                Y. Ellinger and   
                       R. Subra   Perturbative configuration interaction
                                  using localized orbitals in the INDO
                                  hypothesis. I. Theory and applications
                                  to energetical problems  . . . . . . . . 211--233
                  J. Fabian and   
                A. Mehlhorn and   
                      F. Fratev   Approaches for interpreting $\pi$
                                  electronic states and $\pi$ electronic
                                  transitions  . . . . . . . . . . . . . . 235--253
                 I. Gyemant and   
                  Zs. Varga and   
                 M. G. Benedict   Resonances in the elastic
                                  electron-SF$_6$ molecule scattering  . . 255--263
          V. I. Ananchenkov and   
                 V. B. Leontyev   Realization of the elementary biological
                                  function as a localized electron
                                  subsystem interaction process  . . . . . 265--272
            V. A. Kovarskii and   
          I. A. Chaikovskii and   
                    E. A. Popov   Electron mechanism of nonequilibrium
                                  molecular vibration excitation in
                                  biological systems . . . . . . . . . . . 273--283
           M. V. Basilevsky and   
                   A. G. Shamov   Modification of the NDO model in
                                  semiempirical MO theory  . . . . . . . . 285--292
                  M. Geller and   
                  B. Lesyng and   
                   A. Pohorille   Energy of planar autoassociation of
                                  xanthine and spatial structure of
                                  poly(riboxanthylic acid) . . . . . . . . 293--298
          N. M. Vitkovskaya and   
           V. B. Mantsivoda and   
          T. E. Moskovskaya and   
                 M. G. Voronkov   Quantum-chemical investigation of the
                                  silicon and carbon coordination bond in
                                  their isostructural compounds  . . . . . 299--305
              V. I. Danilov and   
            V. I. Pechenaya and   
               N. V. Zheltovsky   Electronic absorption and emission
                                  spectra of nucleic acids and their
                                  components: Some questions of theory and
                                  experiment . . . . . . . . . . . . . . . 307--320
            I. A. Il'Icheva and   
             V. G. Tumanyan and   
               A. E. Kister and   
                V. G. Dashevsky   Conformational studies of double-helical
                                  polynucleotides by the method of
                                  pair-wise potential functions  . . . . . 321--326
            V. V. Rossikhin and   
             E. O. Voronkov and   
                Yu. A. Kruglyak   Determination of potential-energy
                                  surface of molecules in an applied field
                                  on the basis of virial relations . . . . 327--338
           B. I. Sukhorukov and   
            I. Ya. Gukovsky and   
               A. I. Petrov and   
           A. S. Gukovskaya and   
             A. A. Mayevsky and   
                N. M. Gusenkova   Interactions and self-organization of
                                  nucleic bases, nucleotides, and
                                  polynucleotides into ordered structures.
                                  Effect of ionization and solvent salt
                                  composition  . . . . . . . . . . . . . . 339--359
             A. A. Yasnikov and   
              N. V. Volkova and   
             N. P. Kanivets and   
            L. S. Mushketik and   
            L. I. Vasilenok and   
              V. P. Kukhar' and   
                 A. F. Pavlenko   Hydrophobic ``pocket'' on
                                  photosynthesizing membrane near
                                  photosystem II . . . . . . . . . . . . . 361--366
                   B. F. Minaev   Intensities of spin-forbidden
                                  transitions in molecular oxygen and
                                  selective heavy-atom effects . . . . . . 367--374
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 17, Number 3, March, 1980

                E. Clementi and   
                  W. Ko\los and   
                  G. C. Lie and   
                    G. Ranghino   Nonadditivity of interaction in water
                                  trimers  . . . . . . . . . . . . . . . . 377--398
           M. V. Basilevsky and   
                 N. N. Weinberg   On the validity range of the qualitative
                                  theory of chemical reactivity  . . . . . 399--413
               G. T. Klimko and   
           M. M. Mestechkin and   
                   G. E. Whyman   Fock coordinate function method for
                                  separation of spin variables in
                                  transition density matrices  . . . . . . 415--428
                  W. Ko\los and   
                G. Ranghino and   
                E. Clementi and   
                      O. Novaro   Interaction of methane molecules . . . . 429--448
                 Esper Dalgaard   Variation principle for the time
                                  dependence of density operators and its
                                  relation to linear decoupling procedures
                                  for propagators  . . . . . . . . . . . . 449--458
Adelsindo Liberato De Brito and   
              Tomas P. Eggarter   Two useful identities involving
                                  spherical harmonics  . . . . . . . . . . 459--465
              Bernard J. Ransil   How good is good agreement: Evaluating
                                  the reliability of quantum-mechanically
                                  calculated observables . . . . . . . . . 467--478
              Carl E. Waltz and   
                Hae-Won Kim and   
              Hendrik F. Hameka   Calculation of molecular electric
                                  polarizabilities and dipole moments.
                                  III. BH molecule . . . . . . . . . . . . 479--483
         Björn O. Roos and   
             Per E. M. Siegbahn   A direct CI method with a
                                  multiconfigurational reference state . . 485--500
                  C. Pisani and   
                      R. Dovesi   Exact-exchange Hartree--Fock
                                  calculations for periodic systems. I.
                                  Illustration of the method . . . . . . . 501--516
                  R. Dovesi and   
                  C. Pisani and   
                      C. Roetti   Exact-exchange Hartree--Fock
                                  calculations for periodic systems. II.
                                  Results for graphite and hexagonal boron
                                  nitride  . . . . . . . . . . . . . . . . 517--529
                    F. Smet and   
                 J. Tillieu and   
         Et. A. Van Groenendael   Equations de Hartree--Fock dependant du
                                  temps  . . . . . . . . . . . . . . . . . 531--547
                 Milan Randi\'c   Resonance energy of very large benzenoid
                                  hydrocarbons . . . . . . . . . . . . . . 549--586
                A. B. Rubin and   
            A. A. Kononenko and   
           P. S. Venediktov and   
      Galina P. Borisevitch and   
                 P. P. Knox and   
                 E. P. Lukashev   Polarization effects in photosynthetic
                                  membranes  . . . . . . . . . . . . . . . 587--593
          Olle Mårtensson   Book Review: \booktitleDielectric and
                                  electronic properties of biological
                                  materials. R. Pethig. John Wiley & Sons,
                                  New York, 1979. 376 pp. Price: \$15.00
                                  (cloth)} . . . . . . . . . . . . . . . . 595--595
                      Anonymous   Books Received . . . . . . . . . . . . . 596--596
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 17, Number 4, April, 1980

              Philip George and   
           Mendel Trachtman and   
                Charles W. Bock   $\pi$-Orbital electron--energy
                                  contributions to chemical reaction
                                  heats, I. Reactions involving only
                                  linear molecules containing up to three
                                  first--row atoms . . . . . . . . . . . . 599--608
Francisco M. Fernández and   
              Eduardo A. Castro   Further analysis of the iterative
                                  hypervirial-scaling method . . . . . . . 609--618
                  Fat D. Ho and   
               Frank C. Sanders   Study of pair correlation in
                                  three-electron atoms . . . . . . . . . . 619--629
             Marten J. Ten Hoor   Notes on hydrogenic Gaussian lobe
                                  functions  . . . . . . . . . . . . . . . 631--642
               F. N. Yousif and   
                   G. C. Shukla   Second-order dispersion energy between
                                  interacting hydrogen pairs by using the
                                  Borel integral . . . . . . . . . . . . . 643--650
         P. Th. van Duijnen and   
               B. Th. Thole and   
                  Ria Broer and   
               W. C. Nieuwpoort   Active-site $\alpha$-helix in papain and
                                  the stability of the ion pair
                                  RS$^-$\dottedbondImH$^+$. Ab initio
                                  molecular orbital study  . . . . . . . . 651--671
                 S. I. Easa and   
                   G. C. Shukla   Dynamic multipole polarizabilities of
                                  atomic systems . . . . . . . . . . . . . 673--678
          A. V. Zaitsevskii and   
             A. V. Nemukhin and   
                 N. F. Stepanov   Possible generalization of the optimized
                                  diatomics-in molecules theory: Further
                                  studies of the diatomic state mixing
                                  parameter adjustment . . . . . . . . . . 679--687
               John E. Harriman   Use of the Hiller--Sucher--Feinberg
                                  identity for spin-density calculations   689--695
                  T. Bulski and   
               S. Olszewski and   
                  A. Wierzbicki   Density of non-Bloch electron states in
                                  perfect cubic crystals . . . . . . . . . 697--718
                 S. Larsson and   
   P. Corrêa de Mello and   
                 M. Hehenberger   Ab initio calculation of ESCA satellite
                                  intensities for a copper--chlorine
                                  complex  . . . . . . . . . . . . . . . . 719--724
            R. Carbó and   
                Ll. Domingo and   
                     J. Gregori   SCF Theory of multiplet states . . . . . 725--736
              P. Csavinszky and   
                 C. E. Tarr and   
                      F. Vosman   Variational principle for obtaining
                                  approximate analytical solutions of the
                                  temperature-perturbed Thomas--Fermi
                                  equation for compressed atoms  . . . . . 737--745
               Ante Graovac and   
   Kre\vsimir Kova\vcevi\'c and   
          Zvonimir B. Maksi and   
                   Ahmet Veseli   Slater-orbital molecular integrals by
                                  numerical Fourier-transform methods. II.
                                  Four-center integrals over is orbitals   747--757
              Ian L. Cooper and   
      Christopher N. M. Pounder   Electron correlation effects in SCF + CI
                                  wave functions---Fermi and Coulomb
                                  correlation holes in HCN . . . . . . . . 759--774
                  W. Ko\los and   
                G. Corongiu and   
                    E. Clementi   Theoretical study of some van der Waals
                                  molecules  . . . . . . . . . . . . . . . 775--798
                       I. Adawi   Behavior of the electron density near an
                                  impurity . . . . . . . . . . . . . . . . 799--801
           A. V. Borodavkin and   
              V. O. Chekhov and   
               Yu. S. Dolin and   
             Yu. V. Morozov and   
                F. A. Savin and   
             E. I. Budowsky and   
                D. Yu. Yakovlev   Absorption UV spectroscopy and
                                  electronic structure of ionic and
                                  tautomeric forms of hydroxy and methoxy
                                  derivatives of cytosine and adenine, and
                                  of some 5-substituted analogs of
                                  pyrimidines  . . . . . . . . . . . . . . 803--811
            O. F. Polivtsev and   
                V. D. Osika and   
                D. Ya. Tsvankin   Investigation of tertiary structure of a
                                  series of DNA compact forms by the
                                  small-angle X-ray scattering method  . . 813--817
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 17, Number 5, May, 1980

           P. G. Abdul-Ahad and   
                   T. Blair and   
                     G. A. Webb   Quantitative structure--activity study
                                  of some enzyme-inhibitory quinazolines   821--831
                M. S. Yusaf and   
                G. P. Lawes and   
                    N. H. March   Asymptotic forms of atomic scattering
                                  factors and momentum densities . . . . . 833--844
                 D. Bonchev and   
               Ov. Mekenyan and   
                N. Trinajsti\'c   Topological characterization of cyclic
                                  structures . . . . . . . . . . . . . . . 845--893
                 Keith McDowell   Incomplete basis set problem. IV.
                                  Perturbative corrections to pair
                                  energies . . . . . . . . . . . . . . . . 895--905
            Shobha Bhargava and   
                      N. K. Ray   Floating spherical Gaussian orbital
                                  model study of some hydrogen-bridged
                                  systems: LiBeH$_3$, LiBH$_4$, LiCH$_5$,
                                  and BeBH$_5$ . . . . . . . . . . . . . . 907--914
                  Troy L. Story   Global analysis of composite particles   915--930
                 A. Requena and   
             R. Peña and   
                       A. Serna   Energy levels for perturbed Morse
                                  oscillators  . . . . . . . . . . . . . . 931--942
               S. Noor Mohammad   High accuracy wave functions and
                                  eigenenergies for vibration--rotation
                                  states of diatomic molecules . . . . . . 943--954
                   G. Seger and   
                   E. Kochanski   Approximate theoretical determination of
                                  molecular static polarizabilities  . . . 955--968
                   M. Trsic and   
                  W. G. Laidlaw   Ab initio Hartree--Fock--Slater
                                  calculations of polysulfanes H$_2$S$_n$
                                  ($n = 1{\rm --}4$) and the ions HS and S 969--974
              Marc R. Nyden and   
                G. A. Petersson   Pairwise correlated generalized valence
                                  bond model of electronic structure. VII.
                                  The b$^3{\Sigma}$ state of H$_2$ . . . . 975--982
       Ramakrishna V. Hosur and   
             Anjan S. Joshipura   Theoretical description of fluidity in
                                  biological membranes: Rotational motion
                                  in lipid hydrocarbon chains  . . . . . . 983--993
        Sándor Suhai and   
            Johannes Kaspar and   
             János Ladik   Effect of side-chain disorder on the
                                  electronic structure of proteins . . . . 995--1006
             Silvano Romano and   
                Enrico Clementi   Monte Carlo simulation of water solvent
                                  with biomolecules: Serine and the
                                  corresponding zwitterion . . . . . . . . 1007--1029
                 You Osanai and   
              Hiroshi Kashiwagi   Improvement of an integral approximation
                                  scheme based on semiorthogonalized
                                  orbitals . . . . . . . . . . . . . . . . 1031--1037
                Charles E. Reid   Zeroes of the quartic oscillator
                                  eigenfunctions . . . . . . . . . . . . . 1039--1041
                      Anonymous   Atomic and molecular collision theory    1042--1042
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 17, Number 6, June, 1980

           Eduardo Ducla-Soares   Biological effects of magnetic fields
                                  and cooperative phenomena  . . . . . . . 1043--1046
             R. Constanciel and   
                      H. Gritli   Pair density analysis of semiempirical
                                  wave functions: Study of water molecule
                                  including environmental effects  . . . . 1047--1068
Ma\lgorzata M. Szcz\ke\'sniak and   
               Henryk Ratajczak   Nonadditivity of the SCF interaction
                                  energy in the (LiH)$_3$ complex  . . . . 1069--1074
              Dale Spangler and   
        Ralph E. Christoffersen   Ab initio calculations on large
                                  molecules using molecular fragments.
                                  Generalization of the molecular fragment
                                  basis at the minimum basis set level . . 1075--1097
             Marten J. Ten Hoor   Gaussian expansions of hydrogenic
                                  functions involving few variational
                                  parameters . . . . . . . . . . . . . . . 1099--1109
              Wolf-Eckart Noack   New method for approximate Hartree--Fock
                                  calculations using density
                                  approximations and Coulomb field
                                  corrections. I . . . . . . . . . . . . . 1111--1123
              Wolf-Eckart Noack   New method for approximate Hartree--Fock
                                  calculations using density
                                  approximations and Coulomb field
                                  corrections. II  . . . . . . . . . . . . 1125--1141
         John D. Morgan III and   
                    Barry Simon   Behavior of molecular potential energy
                                  curves for large nuclear separations . . 1143--1166
Mojmír Tomá\vsek and   
         \vSt\vepán Pick   Projected surface energy bands, Shockley
                                  surface states, and bonding in
                                  transition-metal monocompounds with
                                  rock-salt structure: Example of NbC  . . 1167--1177
                    P. S. Ganas   Optical oscillator strengths for lithium 1179--1184
         Ramon Carbó and   
                 Luis Leyda and   
                  Mariano Arnau   How similar is a molecule to another? An
                                  electron density measure of similarity
                                  between two molecular structures . . . . 1185--1189
J. A. Ibáñtez-Mengual and   
   A. F. Tejerina-García   Quantum model for transport through
                                  membranes  . . . . . . . . . . . . . . . 1191--1200
            Nimrod Moiseyev and   
                 Frank Weinhold   Criteria of accuracy of resonance
                                  eigenvalues  . . . . . . . . . . . . . . 1201--1211
                 V. G. Bregadze   Nature of DNA interactions with cations:
                                  UV Spectroscopic investigations and
                                  Marcus theory  . . . . . . . . . . . . . 1213--1219
            Z. V. Kuropteva and   
             M. K. Pulatova and   
           M. A. Smotryaeva and   
              K. E. Kruglyakova   Electronic interactions of
                                  N-methyl-N-nitrosourea with DNA and its
                                  chemical modifications . . . . . . . . . 1221--1227
         Eugene S. Kryachko and   
           Yuri A. Kruglyak and   
                Bryan J. Dalton   Nonrigidity effects of fragments of
                                  membrane-active complexons . . . . . . . 1229--1235
           A. B. Sannigrahi and   
                       B. R. De   Selected valence electron split-shell MO
                                  calculations on Cu$_2$, Ag$_2$, and
                                  Au$_2$ . . . . . . . . . . . . . . . . . 1237--1239
                      K. D. Sen   Approximate relationship for
                                  isoelectronic changes in atomic average
                                  electron density . . . . . . . . . . . . 1241--1242
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 18, Number 1, July, 1980

           Per-Olov Löwdin   Preface  . . . . . . . . . . . . . . . . 1--1
              Werner Kutzelnigg   New derivation and a $k$-particle
                                  generalization of SCF-type theories  . . 3--9
               Renato Pucci and   
             Marcello Baldo and   
             Antonio Grassi and   
             Pasquale Tomasello   Toward a microscopic description of
                                  molecular electronic systems . . . . . . 11--18
               M. M. Mestechkin   Open-shell restricted Hartree--Fock
                                  density matrix direct calculations . . . 19--23
           Shinichi Katsuki and   
                 Hiroshi Taketa   Model potential X$\alpha$ method for the
                                  electronic structure calculations  . . . 25--29
                    Tohru Ogawa   New self-consistent theory of atoms:
                                  Toward a unified theory of atoms and
                                  atomic aggregates  . . . . . . . . . . . 31--35
                   Eiko Hiroike   Modified virtual orbitals of
                                  Hartree--Fock method in calculation of
                                  second-order perturbation energy . . . . 37--42
               Tse-Chiang Chang   Perturbation and SCF calculations for
                                  excited states . . . . . . . . . . . . . 43--48
                G. Chambaud and   
                    B. Levy and   
              Ph. Millié   Perturbation calculation of transition
                                  moments in the ArH$^+$ system  . . . . . 49--55
               Tang Au-Chin and   
                 Sun Chia-Chung   Conservation of intrinsic dual and
                                  single symmetries of molecular orbitals  57--63
            Szczepan Roszak and   
               Henryk Chojnacki   Formulation of the LCAS MS SCF method
                                  within the Gaussian basis set  . . . . . 65--71
             Hiroshi Uehara and   
                 Takuma Itagaki   Vertical ionization potential in
                                  hydrogen molecule with many-body Green's
                                  function method  . . . . . . . . . . . . 73--78
             Tieh-Sheng Lee and   
                    San-Yan Chu   Comparison between the
                                  symmetry-correlation examination and the
                                  perturbation method  . . . . . . . . . . 79--87
             Henri Lumbroso and   
   Giuseppe Concetto Pappalardo   Ab initio molecular orbital study of the
                                  hydrogen-bonded pyrrole $\cdot$
                                  acetonitrile complex . . . . . . . . . . 89--99
              Kizashi Yamaguchi   Ab initio unrestricted Hartree--Fock
                                  (UHF) and UHF-natural orbital CI studies
                                  of ozone . . . . . . . . . . . . . . . . 101--106
         William R. Rodwell and   
            Willem J. Bouma and   
                      Leo Radom   Ab initio studies of 1,3-sigmatropic
                                  rearrangements: Effect of basis set and
                                  electron correlation . . . . . . . . . . 107--116
                  J. Gayoso and   
                 B. Maouche and   
               O. Ouamerali and   
                  A. Baba-Ahmed   ``Ring currents'' static
                                  hypersusceptibilities  . . . . . . . . . 117--124
           Hermann Hartmann and   
                  Dieter Schuch   Spin--orbit coupling for the motion of a
                                  particle in a ring-shaped potential  . . 125--141
                    Okio Nomura   Potential-energy surfaces of low-lying
                                  states of HNO  . . . . . . . . . . . . . 143--150
               Keiko Morita and   
               Hiroshi Sato and   
                Eiichi Ishiguro   Ab initio LCAO MO SCF calculation of
                                  potential surface of the NO$_2$ molecule 151--156
               Minoru Tsuda and   
             Setsuko Oikawa and   
               Katsuhiko Kimura   Potential-energy surfaces in the lower
                                  excited states of benzene
                                  $\rightleftharpoons$ Dewar--benzene
                                  isomerization process  . . . . . . . . . 157--164
             W. A. Sokalski and   
            P. C. Hariharan and   
           Joyce J. Kaufman and   
               Carlo Petrongolo   Basis set superposition effect on
                                  difference electrostatic molecular
                                  potential contour maps . . . . . . . . . 165--171
             W. A. Sokalski and   
            P. C. Hariharan and   
          Herbert E. Popkie and   
           Joyce J. Kaufman and   
               Carlo Petrongolo   Molecular calculations with the
                                  nonempirical ab initio MODPOT, VRDDO,
                                  and MODPOT /VRDDO procedures. XI.
                                  Theoretical study of the
                                  [C$_6$H$_5$OH$\cdot$OC$_6$H$_5$]$^-$
                                  molecular complex: Ab initio MODPOT
                                  /VRDDO calculations and electrostatic
                                  molecular potential contour maps . . . . 173--184
             Yasuhiko Gondo and   
                  Yoshiya Kanda   Novel sign-alternation rule for the
                                  triplet state in aromatic systems  . . . 185--188
             W. A. Sokalski and   
            P. C. Hariharan and   
          Herbert E. Popkie and   
               Joyce J. Kaufman   Explanation of the artifact structure
                                  predictions within the semiempirical ZDO
                                  SCF supermolecular approach  . . . . . . 189--191
                  A. Boucekkine   CNDO calculation of the diamagnetic
                                  susceptibilities of cyclic conjugated
                                  molecules  . . . . . . . . . . . . . . . 193--197
                     Cheng Chen   CNDO--MO calculation of N$_n$F$_m$
                                  molecules  . . . . . . . . . . . . . . . 199--204
           Tai-Ichi Shibuya and   
                 Tadashi Funada   Parametrization of the
                                  equations-of-motion method for
                                  conjugated hydrocarbons  . . . . . . . . 205--209
                Sadao Okido and   
                 Osamu Tanimoto   Theory of the Bose particle
                                  representation for geminals  . . . . . . 211--217
          E. Otto Steinborn and   
                 Eckhard Filter   Evaluation of multicenter integrals over
                                  Slater-type atomic orbitals by expansion
                                  in terms of complete sets  . . . . . . . 219--226
            Teikichi Sasaki and   
                Hirohiko Adachi   Calculations of XPS spectra for
                                  oxyanions and related compounds by the
                                  discrete variational-X$\alpha$ method    227--235
                   A. Palma and   
         E. González and   
                   O. Goscinski   ESCA peak intensities for small
                                  molecules in the sudden approximation    237--241
            Shinichi Yamabe and   
             Tsutomu Minato and   
              Yoshihiro Osamura   Theoretical study of photochemical
                                  reactions: Electron assignment and the
                                  state correlation diagram  . . . . . . . 243--250
           Takashi Fujikawa and   
                   Haruo Kuroda   Photoionization cross section calculated
                                  by dynamical theory  . . . . . . . . . . 251--256
               Satoshi Hirayama   Temperature effect on the vapor-phase
                                  exciplexes of cyano-substituted
                                  anthracenes  . . . . . . . . . . . . . . 257--261
                 S. G. Christov   Collision theory of bimolecular and
                                  unimolecular reactions and its
                                  experimental test  . . . . . . . . . . . 263--273
               I. H. Suzuki and   
                C. E. Brion and   
                 E. Weigold and   
              G. R. J. Williams   Binding energies at different momenta
                                  for the valence orbitals of HCl by the
                                  binary (e, 2 e) method . . . . . . . . . 275--280
                 S. Shibata and   
                  F. Hirota and   
                  N. Kakuta and   
                   T. Muramatsu   Electron distribution in water by
                                  high-energy electron scattering  . . . . 281--285
              Hajime Katô   Laser-induced fluorescence of Cs$_2$ and
                                  role of kinetic energy in the
                                  Franck--Condon principle . . . . . . . . 287--291
              H. Kôno and   
                Y. Fujimura and   
                    T. Nakajima   Field correlation effects on the
                                  resonant light scattering  . . . . . . . 293--300
               Kenji Uchida and   
            Yoshihiro Takahashi   Excimer and monomer emission of pyrene
                                  crystals associated with the phase
                                  transition . . . . . . . . . . . . . . . 301--305
                San-Yan Chu and   
                  Shyi-Long Lee   Comparison between intervalence charge
                                  transfer and molecular tautomerism . . . 307--310
             P. E. Van Camp and   
            V. E. Van Doren and   
                 J. T. Devreese   Vibrational spectra of molecules in the
                                  Hartree--Fock dielectric screening
                                  approach . . . . . . . . . . . . . . . . 311--315
             J. T. Devreese and   
             P. E. Van Camp and   
                V. E. Van Doren   Moment expansion method to calculate
                                  vibrational frequencies of molecules and
                                  solids . . . . . . . . . . . . . . . . . 317--321
           Masayuki Shibata and   
    Theresa Julia Zielinski and   
                    Robert Rein   Normal-mode vibrational frequencies and
                                  thermodynamic properties of uracil and
                                  4-hydroxyuracil  . . . . . . . . . . . . 323--329
                 Kiang Yuan-Sun   Calculation of the determinant of the
                                  adjacency matrix and the stability of
                                  conjugated molecules . . . . . . . . . . 331--338
         Ivailo M. Mladenov and   
           Marin D. Kotarov and   
      Julia G. Vassileva-Popova   Method for computing the characteristic
                                  polynomial . . . . . . . . . . . . . . . 339--341
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number 2, August, 1980

                  John R. Sabin   Editorial note . . . . . . . . . . . . . 345--345
            L. L. Lohr, Jr. and   
                 M. Hotokka and   
                 P. Pyykkö   Relativistically parametrized
                                  extended-Hückel calculations. II. Orbital
                                  energies of group-IV tetrahalides and
                                  tetramethyls . . . . . . . . . . . . . . 347--355
          Yoshiya Shinagawa and   
           Yasuko Shinagawa and   
           Nobuhiro Uyesaka and   
                   Kohji Fukuda   INDO Studies on the structure of
                                  benzosemiquinone radicals  . . . . . . . 357--363
            Jens Spanget-Larsen   Assignment of the hyperfine constants of
                                  the 1,2-benzosemiquinone radical anion:
                                  Comment on `` INDO studies on the
                                  structure of benzosemiquinone radicals'' 365--367
                O. Mekenyan and   
                 D. Bonchev and   
                N. Trinajsti\'c   Chemical graph theory: Modeling the
                                  thermodynamic properties of molecules    369--380
              Oktay Sinano\uglu   The solvophobic theory for the
                                  prediction of molecular conformations
                                  and biopolymer bindings in solutions
                                  with recent direct experimental tests    381--392
                 Y. Osamura and   
                  S. Yamabe and   
                  F. Hirota and   
                  H. Hosoya and   
                   S. Iwata and   
               H. Kashiwagi and   
                K. Morokuma and   
                  M. Togasi and   
                   S. Obara and   
                  K. Tanaka and   
                        K. Ohno   QCLDB ---Quantum chemistry literature
                                  data base---a trial  . . . . . . . . . . 393--396
        R. A. Thuraisingham and   
                 S. H. M. Nilar   Semiempirical molecular orbital
                                  calculations on $\pi$ electron systems   397--401
                   Eiko Kai and   
            Kichisuke Nishimoto   Electronic structure of transition-metal
                                  complexes. I. Parametrization for CNDO/2
                                  method . . . . . . . . . . . . . . . . . 403--408
        I. Fischer-Hjalmars and   
            A. Henriksson-Enflo   Metal bridge effect: V. Quantum chemical
                                  studies of some metal chelates . . . . . 409--419
                 J. Langlet and   
        C. Giessner-Prettre and   
                 B. Pullman and   
                P. Claverie and   
                    D. Piazzola   Purine--water interactions in base
                                  stacking . . . . . . . . . . . . . . . . 421--437
            H. G. Gumbinger and   
                   P. M. Kaiser   SCF CI MO calculations on the base--base
                                  interactions in dinucleoside
                                  monophosphates . . . . . . . . . . . . . 439--448
          Murray F. Teitell and   
                J. Lawrence Fox   MO Study of flavin--protein interactions
                                  in flavodoxin catalysis  . . . . . . . . 449--456
          Yoshihiro Osamura and   
            Shinichi Yamabe and   
            Kichisuke Nishimoto   MO Study of the photochemical behavior
                                  of the imine bond  . . . . . . . . . . . 457--462
                  H. Tanaka and   
              T. Matsushita and   
                 Y. Osamura and   
                   K. Nishimoto   MO Study on the photochemical
                                  isomerization of isoxazole . . . . . . . 463--468
            E. A. Boudreaux and   
                   T. P. Carsey   Quasirelativistic MO calculations on
                                  platinum complexes (anticancer drugs)
                                  and their interaction with DNA . . . . . 469--479
              Gilda H. Loew and   
            Zelek S. Herman and   
              Michael C. Zerner   Calculated optical spectrum of model
                                  oxyheme complex  . . . . . . . . . . . . 481--492
           Neil E. Spingarn and   
             Alan C. Sartorelli   Mechanism of binding of iron to
                                  potential therapeutic chelating agents   493--500
                S. Grigoras and   
                    I. Rusu and   
                E. Pausescu and   
                 A. Medesan and   
                  S. Moldoveanu   Hydrophile--hydrophobe equilibrium of
                                  some prostaglandins --- CNDO/SW study    501--508
         Toshihiko Nagamura and   
         Takashi Takayanagi and   
                    Taku Matsuo   Weak interactions at the photoexcited
                                  states of partially oriented aromatic
                                  chromophores in man-made bilayer
                                  membranes  . . . . . . . . . . . . . . . 509--513
              Shigeru Ikuta and   
          Shuichi Hashimoto and   
                Masashi Imamura   $\beta^-$-Decay effect on the proton
                                  movement in the pyridine--pyrrole
                                  hydrogen-bonded system . . . . . . . . . 515--519
           Yasuko Shinagawa and   
              Yoshiya Shinagawa   Regression analysis of enzyme reaction.
                                  O-methylation of catechol derivatives by
                                  catechol-O-methyltransferase . . . . . . 521--526
            Tomoko Komiyama and   
                    Makoto Miwa   Solvent effects on CD and MCD spectra of
                                  phenylalanine and its related compounds  527--531
                 Shoji Hirokawa   Infrared absorption of nonpolar
                                  molecules in rattling motion . . . . . . 533--537
          Kenichi Yoshikawa and   
          Noriyuki Kumazawa and   
             Hiroshi Terada and   
                    Kazuo Akagi   Physicochemical properties of SF 6847, a
                                  potent uncoupler of oxidative
                                  phosphorylation in mitochondria in
                                  relation to its activity . . . . . . . . 539--544
               Tang Au-Chin and   
             Sun Chia-Chung and   
                     Li Bei-Foo   Application of lie algebra to
                                  ligand-field theory  . . . . . . . . . . 545--555
               Tang Au-Chin and   
               Cho Ching-Yu and   
                 Sun Chia-Chung   $V$-coupling coefficients from ${\rm
                                  SO}(3)$ to the octahedral group  . . . . 557--573
            J. Th. M. De Hosson   Electronic states near dislocations in
                                  transition metals: An application of
                                  quantum chemistry in technology  . . . . 575--582
             Piotr Petelenz and   
           Vedene H. Smith, Jr.   Binding energies of ionized
                                  donor--exciton complexes in polar
                                  crystals . . . . . . . . . . . . . . . . 583--586
             Yusei Maruyama and   
        Keiko Takamiya-Ichikawa   Fluorescence spectra and their
                                  temperature dependence of amorphous
                                  anthracene films doped with naphthacene  587--593
    J. García-Prieto and   
                      O. Novaro   Nonadditive effects in metal clusters
                                  and chemisorption. Pseudopotential study
                                  of palladium clusters  . . . . . . . . . 595--600
             Liu Ruo-Zhuang and   
                   Feng Wen-Lin   LCAO--MO treatment for deep levels
                                  produced by ion implantation of oxygen
                                  in gallium arsenide  . . . . . . . . . . 601--605
              Jean-Louis Calais   On the localization of defects . . . . . 607--613
            V. E. Van Doren and   
             P. E. Van Camp and   
                 J. T. Devreese   Microscopic theory of the average band
                                  gap of semiconductors  . . . . . . . . . 615--618
                  N. Kojima and   
                     T. Ban and   
                   I. Tsujikawa   Exciton transfer in the two-dimensional
                                  antiferromagnet
                                  (C$_2$H$_5$NH$_3$)$_2$MnCl$_4$ . . . . . 619--623
              Makoto Morita and   
                  Yoshiaki Kato   N$_2$ Laser-excited luminescence of
                                  antiferromagnetically coupled trinuclear
                                  chromium(III) complexes  . . . . . . . . 625--631
               Mitsuo Satoh and   
                 Toshihiko Taki   Lattice relaxation and
                                  electric-field-gradient calculations in
                                  impurity-doped single ionic crystals . . 633--640
        Shuichi Nosé and   
             Yoshiaki Ozaki and   
                 Kazuo Maki and   
                 Yosuke Kataoka   Rotational tunneling of methane on the
                                  surface of graphite  . . . . . . . . . . 641--644
          M. Kertész and   
                  J. Koller and   
                     A. A\vzman   Nuclear distortion of the equidistant
                                  arrangement in trans-polyacetylene,
                                  (CH)$_x$ . . . . . . . . . . . . . . . . 645--650
               A. L. Brower and   
                J. R. Sabin and   
                   B. Crist and   
                   M. A. Ratner   Ab initio molecular orbital studies of
                                  polyethylene deformation . . . . . . . . 651--654
                  T. Mitani and   
                    S. Suga and   
                  Y. Tokura and   
                  K. Koyama and   
                  I. Nakada and   
                        T. Koda   Synchrotron radiation spectroscopy of
                                  quasi-one-dimensional materials  . . . . 655--659
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number 3, September, 1980

              A. H. Pakiari and   
                  J. W. Linnett   Single-determinantal open- and
                                  closed-shell FSGO calculations for some
                                  diatomic molecules . . . . . . . . . . . 661--673
      J. Bridet Et S. Odiot and   
                     S. Fliszar   Dynamique moléculaire du cristal
                                  ammoniac. Calcul ab initio SCF de
                                  l'énergie electronique. (French)
                                  [Molecular dynamics of the ammonium
                                  crystal. SCF ab initio calculation of
                                  the electronic energy] . . . . . . . . . 675--688
                   P. Jolly and   
               R. P. Saxena and   
           P. K. Srivastava and   
                     K. V. Sane   Variational functions of the Padé
                                  type---application to the ground state
                                  of the helium atom . . . . . . . . . . . 689--694
                A. W. Niukkanen   Gaussian matrix elements of the operator
                                  X: Reduction to confluent hypergeometric
                                  functions  . . . . . . . . . . . . . . . 695--708
               Herbert W. Jones   Computer-generated formulas for overlap
                                  integrals of Slater-type orbitals  . . . 709--713
              R. A. Poirier and   
                  R. Daudel and   
                P. G. Mezey and   
                I. G. Csizmadia   Uniform quality Gaussian basis sets for
                                  molecular calculations, I. C$_1$
                                  hydrocarbons . . . . . . . . . . . . . . 715--725
              R. A. Poirier and   
                  R. Daudel and   
                I. G. Csizmadia   Uniform quality Gaussian basis sets for
                                  molecular calculations. II. C$_2$
                                  hydrocarbons . . . . . . . . . . . . . . 727--733
              Gerhard Fieck and   
                Joachim Wirsich   One- and two-particle fractional
                                  parentage for arbitrary point groups,
                                  configurations, and coupling schemes . . 735--752
              Gerhard Fieck and   
                Joachim Wirsich   Electrostatic interaction for arbitrary
                                  point groups, configurations, and
                                  coupling schemes . . . . . . . . . . . . 753--773
         R. Brüggemann and   
             J. Voitländer   Local behavior of hückel parameters . . . 775--782
                   I. Mayer and   
                  S. A. Angelov   EHF Description of superexchange:
                                  Relations to Anderson's model  . . . . . 783--796
               J. A. Defina and   
                  P. R. Andrews   Evaluation of MINDO /3 calculations in
                                  simple amides, ureas, and heterocycles
                                  of biological interest . . . . . . . . . 797--810
         Jan-Åke Schweitz   Hypevirial theorem for open dynamical
                                  assemblies in the density matrix
                                  representation . . . . . . . . . . . . . 811--817
               G. C. Shukla and   
                 M. R. Issa and   
                  M. S. Narayan   Multipole polarizabilities and shielding
                                  factors of the hydrogen atom from the
                                  hydrodynamic analogy to quantum
                                  mechanics. III . . . . . . . . . . . . . 819--825
           S. K. Srivastava and   
                   P. C. Mishra   Electronic spectra of nucleic acid
                                  bases: Variable electronegativity
                                  calculations and an analysis of existing
                                  results  . . . . . . . . . . . . . . . . 827--840
            P. E. S. Wormer and   
                      J. Paldus   Configuration interaction matrix
                                  elements. III. Spin functions relating
                                  the unitary and symmetric group
                                  approaches . . . . . . . . . . . . . . . 841--866
          Jeremiah N. Silverman   Variational constraints on perturbed
                                  eigenvalues and their perturbation
                                  expansions. II. Perturbational
                                  inequalities . . . . . . . . . . . . . . 867--890
                V. Kothekar and   
                       S. Dutta   Role of CA$^{2+}$ ion in the
                                  abortifacient action of prostaglandins.
                                  II. Molecular orbital and conformation
                                  energy calculations of PGA$_1$ . . . . . 891--904
                 Stephen Wilson   Fourth-order invariant in
                                  Rayleigh--Schrödinger perturbation theory 905--906
                      K. D. Sen   Energy-eigenvalue sum relationship in
                                  molecules  . . . . . . . . . . . . . . . 907--909
               Hans Ågren   Book Review: \booktitleAtomic energy
                                  levels. Serafin Fraga, K. M. S. Saxena,
                                  and Jacek Karmowski. Elsevier Scientific
                                  Publishing Company, Amsterdam, 1979  . . 911--911
              Lawrence J. Dunne   Book Review: \booktitleHigh pressure
                                  chemistry. Edited by H. Kelm. NATO
                                  Advanced Study Institute Series, D.
                                  Reidel Publishing Company, Dordrccht.
                                  Holland, 1979  . . . . . . . . . . . . . 911--911
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number 4, October, 1980

            Y. U. P. Blagoy and   
               G. G. Sheina and   
              A. V. Luzanov and   
               L. K. Silina and   
               V. F. Pedash and   
             Y. U. V. Rubin and   
                  E. A. Leibina   Effect of substituents on electron
                                  energy redistribution in uracil
                                  derivatives and their ionization in
                                  polar solvents . . . . . . . . . . . . . 913--919
               J. W. Warner and   
              L. S. Bartell and   
                  S. M. Blinder   Electron correlation and Hund's rule . . 921--935
             D. A. Morton-Blake   Effect of symmetry lowering on the band
                                  structure of polyacetylene . . . . . . . 937--951
                 John Avery and   
         Per-Johan Òrmen   Transferable integrals in a deformation
                                  density approach to crystal orbital
                                  calculations. IV. Evaluation of angular
                                  integrals by a vector-pairing method . . 953--971
           Donald W. Boerth and   
             F. A. Van-Catledge   Hydrogenic orbitals as minimum-basis
                                  functions for SCF calculations . . . . . 973--993
          Dilip Kumar Datta and   
                Sankar Sengupta   Self-consistent calculation of $1s 2s$
                                  $^1$S state wave function of helium  . . 995--1003
             Milan Randi\'c and   
             Charles L. Wilkins   Graph-theoretical analysis of molecular
                                  properties. Isomeric variations in
                                  nonanes  . . . . . . . . . . . . . . . . 1005--1027
             Eugene S. Kryachko   Hohenberg--Kohn theorem  . . . . . . . . 1029--1035
          R. L. Flurry, Jr. and   
              T. H. Siddall III   Permutational--symmetry-adapted powers
                                  of representations of the point groups
                                  deduced from the unitary group . . . . . 1037--1044
      Nirad Gopal Mukherjee and   
                     Pratip Ray   Simplification of an earlier MCSCF
                                  procedure for CI expansions involving
                                  orbital excitations  . . . . . . . . . . 1045--1047
                 J. Katriel and   
                 E. R. Davidson   Shellwise virial scaling: Approximation
                                  for atomic hole states . . . . . . . . . 1049--1055
                   M. Dugay and   
                     J. Roustan   Toward a very simple picture of disorder
                                  effects in one-dimensional organic
                                  conductors . . . . . . . . . . . . . . . 1057--1069
  Grezegorz Cha\lasi\'naski and   
            Krzysztof Szalewicz   Degenerate symmetry-adapted perturbation
                                  theory. Convergence properties of
                                  perturbation expansions for excited
                                  states of H$_2^+$ ion  . . . . . . . . . 1071--1089
              David A. Case and   
                   Cary Y. Yang   Stable and efficient algorithms for
                                  X$\alpha$ multiple scattering
                                  calculations . . . . . . . . . . . . . . 1091--1099
              John G. Aiken and   
              John A. Erdos and   
            Jerome A. Goldstein   On Löwdin orthogonalization . . . . . . . 1101--1108
               Brian Weiner and   
              Osvaldo Goscinski   Self-consistent approximation to the
                                  polarization propagator  . . . . . . . . 1109--1131
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number 5, November, 1980

               S. Noor Mohammad   High accuracy wave functions and
                                  eigenenergies for the
                                  vibration--rotation states of diatomic
                                  molecules by factorization method  . . . 1133--1142
                    P. Otto and   
                       J. Ladik   Concept of charge transfer:
                                  Investigation of charge transfer in the
                                  glyoxal--formamide, water dimer, and
                                  water--lithium cation systems  . . . . . 1143--1155
           Toshikazu Takada and   
                 Fukashi Sasaki   Improved transformation algorithm of
                                  two-electron integrals from atomic
                                  orbital basis to a symmetry orbital
                                  basis  . . . . . . . . . . . . . . . . . 1157--1163
        A. C. Pavãto and   
                   M. Braga and   
                  A. Fazzio and   
                    J. R. Leite   Multiple scattering mass operator method
                                  for molecular orbital calculations . . . 1165--1173
               J. C. Facell and   
                R. H. Contreras   Inclusion of hydrogen $p$ orbitals in
                                  the semiempirical calculation of NMR
                                  parameters. I. Influence on the FPT INDO
                                  spin--spin coupling constants  . . . . . 1175--1185
               Andreas Wolf and   
         Hans-Herbert Schmidtke   Nonempirical calculations on diatomic
                                  transition metals. II. RHF investigation
                                  of lowest closed-shell states of
                                  homonuclear $3d$ transition-metal dimers 1187--1205
         Ramon Carbó and   
    Llorençl Domingo and   
                  Josep Gregori   Average Fock operators . . . . . . . . . 1207--1221
             Pratibha Jolly and   
               Kamalni Sane and   
                     K. V. Sane   Effective potential model for
                                  calculating the energy shift in the
                                  ground state of two-electron atoms . . . 1223--1228
             Per E. M. Siegbahn   Direct configuration interaction with a
                                  reference state composed of many
                                  reference configurations . . . . . . . . 1229--1242
               K. Jankowski and   
                      J. Paldus   Applicability of coupled-pair theories
                                  to quasidegenerate electronic states: a
                                  model study  . . . . . . . . . . . . . . 1243--1269
               Sven Larsson and   
        Michael Hehenberger and   
    Paulo Corrêa De Mello   Ab initio Hartree--Fock and
                                  multiple-scattering X$\alpha$
                                  calculation of the $g$ factors for
                                  CuF$_2$  . . . . . . . . . . . . . . . . 1271--1278
              A. J. Coleman and   
                       I. Absar   Reduced Hamiltonian orbitals. III.
                                  Unitarily invariant decomposition of
                                  Hermitian operators  . . . . . . . . . . 1279--1307
         Peter Scharfenberg and   
                       J. Sauer   Biological response as a function of
                                  conformation, chirality, and electronic
                                  characteristics: a catecholamine study   1309--1337
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number 6, December, 1980

              M. O. Fanning and   
              N. J. Fitzpatrick   CNDO /INDO formalism for $f$ block
                                  elements . . . . . . . . . . . . . . . . 1339--1359
                  R. Bo\vca and   
              P. Pelikán   Modified PCILO method. II. Second-order
                                  energy and geometry of transition-metal
                                  halides  . . . . . . . . . . . . . . . . 1361--1370
            A. C. Hopkinson and   
                     M. H. Lien   Theoretical study of substituent effects
                                  on the acidity of the methyl group:
                                  Structure of anions CH$_2$X$^-$  . . . . 1371--1391
           G. L. Bendazzoli and   
             S. Evangelisti and   
                    F. Ortolani   Padé algorithm for the computation of
                                  static and dynamic second-order
                                  properties by large-scale CI expansion   1393--1404
         D. A. Morton-Blake and   
                  N. R. Russell   Molecular-orbital treatment of complex
                                  cations of magnesium and beryllium with
                                  acetonitrile . . . . . . . . . . . . . . 1405--1413
            Alex R. Tindimubona   One-center expansion method with model
                                  potentials. I. Formulation and test
                                  calculations . . . . . . . . . . . . . . 1415--1429
        Vladimir Kellö and   
                 Miroslav Urban   Fourth-order diagrammatic MB--RSPT
                                  calculations of the correlation energy:
                                  N$_2$, CO, F$_2$ and the reaction energy
                                  of the process $\frac{1}{2}$F$_2$ $+$
                                  $\frac{1}{2}$H$_2$ $=$ HF  . . . . . . . 1431--1448
                 W. S. Verwoerd   Variation of calculated single bond
                                  lengths in saturated hydrocarbon and
                                  silicon hydride molecules  . . . . . . . 1449--1463
         J. Largo-Cabrerizo and   
              F. M. Duque Calvo   Orbital contributions to some
                                  two-electron properties  . . . . . . . . 1465--1472
        Michael Hehenberger and   
         Ulf Hålenius and   
                   Sven Larsson   Absorption spectrum of manganian
                                  andalusite: Cluster calculation by an ab
                                  initio method  . . . . . . . . . . . . . 1473--1477
            A. S. N. Murthy and   
              Shoba Ranganathan   Semiempirical molecular-orbital studies
                                  on the problem of nonclassical resonance
                                  in the homoallylic cation  . . . . . . . 1479--1482
                 Z. B. Maksi\'c   Comment on quadrupole moments, dipole
                                  quadrupole A and quadrupole C
                                  polarizabilities by means of
                                  perturbation theory  . . . . . . . . . . 1483--1484
     Ravi Shankar Bhattacharjee   Variational function of the Padé type for
                                  the ground state of the x$^4$ anharmonic
                                  oscillator . . . . . . . . . . . . . . . 1485--1487
                  John R. Sabin   Addenda and errata . . . . . . . . . . . 1489--1489
           Hermann Hartmann and   
                Kyu-Myung Chung   Classical nonlinear field theory of
                                  chemical bonding . . . . . . . . . . . . 1491--1503
                 T. Itagaki and   
                       A. Saika   Many-body calculation of the electric
                                  field gradient in the hydrogen molecule  1505--1510
           Hiroyuki Maekawa and   
              Masahiko Hosokawa   Model for the lipid monolayer-phase
                                  transitions  . . . . . . . . . . . . . . 1511--1516
              Masahiko Hosokawa   Theoretical model for the phase
                                  transition of a membrane as a
                                  multicomponent system  . . . . . . . . . 1517--1522
                   Kaoru Toyoda   Analyses of the electronic collective
                                  motions by means of a nonlinear
                                  dynamical equation . . . . . . . . . . . 1523--1531
                  R. Kubota and   
               H. Kobayashi and   
               I. Tsujikawa and   
                       T. Enoki   Electrical and thermal properties of the
                                  partially oxidized salt of the Magnus
                                  green salt with the formula
                                  Pt$_6$(NH$_3$)$_{10}$Cl$_{10}$(HSO$_4$)$_4$  1533--1538
                 Kiang Yuan-Sun   Calculation of the determinant of the
                                  adjacency matrix and the stability of
                                  conjugated molecules . . . . . . . . . . 1539--1539
                 S. G. Christov   Collision theory of bimolecular and
                                  unimolecular reactions and its
                                  experimental test  . . . . . . . . . . . 1541--1542
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 18, Number S7, March 5--8, 1980

                M. H. Sarma and   
                C. K. Mitra and   
         Ramaswamy H. Sarma and   
                  Sydney Archer   Structure of DNA-lucanthone intercalated
                                  complex  . . . . . . . . . . . . . . . . 1--10
          Kenneth J. Miller and   
              Michael Lauer and   
                  Sydney Archer   Interactions of molecules with nucleic
                                  acids. V. Intercalation of
                                  thioxanthenones into DNA . . . . . . . . 11--34
            L. L. Van Zandt and   
            E. W. Prohofsky and   
                       M. Kohli   Microwave absorption by double-helical
                                  DNA  . . . . . . . . . . . . . . . . . . 35--38
                C. K. Mitra and   
         Ramaswamy H. Sarma and   
        C. Giessner-Prettre and   
                Bernard Pullman   Solution structure of DNA: The method of
                                  nuclear magnetic resonance spectroscopy  39--66
                   Raj K. Gupta   On the state of the magnesium ion in
                                  intact cells as observed by noninvasive
                                  $^{31}$P NMR spectroscopy  . . . . . . . 67--73
          Judith C. Kertesz and   
                   Koloman Laki   Effect of neutral salts and
                                  methylglyoxal on the cis-trans
                                  equilibrium of n-methylacetamide. A
                                  13-carbon nuclear magnetic resonance
                                  study  . . . . . . . . . . . . . . . . . 75--81
           Richard D. Moore and   
                   Raj K. Gupta   Effect of insulin on intracellular pH as
                                  observed by $^{31}$P NMR spectroscopy    83--92
           Peter R. C. Gascoyne   Electron spin resonance and spectral
                                  studies of bovine serum
                                  albumin-methylglyoxal complexes  . . . . 93--100
           N. Vasanth Kumar and   
                  Girjesh Govil   Conformation and flexibility of the
                                  $3^\prime$-end of tRNA . . . . . . . . . 101--113
         H. J. R. Weintraub and   
                Paul G. Seybold   Conformational analysis of
                                  anilinonaphthalenesulfonate derivatives.
                                  I. 2-anilino-6-naphthalenesulfonate  . . 115--122
                 Anil Saran and   
               C. L. Chatterjee   Molecular orbital studies on nucleoside
                                  antibiotics III. Conformation of
                                  toyocamycin and sangivamycin . . . . . . 123--136
            Zelek S. Herman and   
              Gilda H. Loew and   
         Marie-Madeleine Rohmer   Calculated ground-state properties and
                                  optical spectrum of model carbonylheme
                                  complexes  . . . . . . . . . . . . . . . 137--153
               Anne-Marie Sapse   Electronic studies of the pyrrolidine
                                  molecule with aziridine ring . . . . . . 155--162
                  Colin Thomson   Ab-initio calculations of the
                                  equilibrium geometry of
                                  $\beta$-propiolactone (2-oxetanone) by
                                  the force method . . . . . . . . . . . . 163--169
                 S. F. Abdulnur   Ab-initio study of the mechanism for the
                                  reaction of a primary amine with an
                                  aldehyde group . . . . . . . . . . . . . 171--176
Miklóas Kertéasz and   
             Jo\vzke Koller and   
                Andrej A\vzkman   On the electronic structure of periodic
                                  polyglycine  . . . . . . . . . . . . . . 177--179
        Jáanos Ladik and   
           Sáandor Suhai   Ab-initio band structure of
                                  polycytidine; internal charge transfer
                                  in DNA . . . . . . . . . . . . . . . . . 181--186
                Milan Randi\'ca   Graphical enumeration of conformations
                                  of chains  . . . . . . . . . . . . . . . 187--197
                 Steve Scheiner   Proton transfer potentials in
                                  hydrogen-bonded systems:
                                  (H$_5$O$_2$)$^+$ . . . . . . . . . . . . 199--206
             George R. Pack and   
            Dudley V. Goetschel   Molecular geometry optimization by
                                  semiempirical methods using an optimized
                                  minimization of electronic and nuclear
                                  energies . . . . . . . . . . . . . . . . 207--216
          A. Szent-Györgyi   The living state and cancer  . . . . . . 217--222
              Gilda H. Loew and   
     Andrew T. Pudzianowski and   
         Alfredo Czerwinski and   
          James E. Ferrell, Jr.   Mechanistic studies of addition of
                                  nucleophiles to arene oxides and diol
                                  epoxides: Candidate ultimate carcinogens 223--244
            Alberte Pullman and   
                Bernard Pullman   Electrostatic effect of the
                                  macromolecular structure on the
                                  biochemical reactivity of the nucleic
                                  acids. Significance for chemical
                                  carcinogenesis . . . . . . . . . . . . . 245--259
            Paul G. Seybold and   
          Astrid Gräuslund   A molecular orbital study of the
                                  metabolism and carcinogenicity of the
                                  phenols of benzo(a)pyrene  . . . . . . . 261--270
                Paul G. Seybold   Aryloxy radical formation as a
                                  deactivating process in chemical
                                  carcinogenesis: Phenolic derivatives of
                                  7,12-dimethylbenz[a]anthracene and
                                  5-methylchrysene . . . . . . . . . . . . 271--276
              G. L. Findley and   
                  S. P. Mcglynn   The Generalized Genetic Code. A
                                  Modification of Code Universality  . . . 277--281
                   H. Broch and   
                  D. Cabrol and   
                   D. Vasilescu   Quantum Mechanical Simulation of the
                                  Interaction Between the Radioprotector
                                  cysteamine and DNA . . . . . . . . . . . 283--295
              P. R. Andrews and   
                   J. A. Defina   Stereochemistry and electronic structure
                                  of anticonvulsant drugs  . . . . . . . . 297--313
           R. Radhakrishnan and   
      Subhashini Srinivasan and   
               C. V. Prasad and   
               S. R. Brinda and   
             R. D. MacElroy and   
                    K. Sundaram   Nonbonded interactions in membrane
                                  active cyclic biopolymers. IV. Cation
                                  dependence . . . . . . . . . . . . . . . 315--322
             Richard Lavery and   
              Didier Cauchy and   
     Olivia De La Luz Rojas and   
                Alberte Pullman   Molecular electrostatic potential of the
                                  B-DNA helix. VII. Effect of screening by
                                  monovalent cations . . . . . . . . . . . 323--330
               R. H. Davies and   
                    L. H. Smith   Partial agonism of cardiac
                                  $\beta$-adrenoceptor blocking agents and
                                  competitive conformer-receptor occupancy 331--345
           Trevor F. Slater and   
               Mustaq Ahmed and   
           Chiara Benedetto and   
            Kevin Cheeseman and   
             John E. Packer and   
           Robin L. Willson and   
              Mario U. Dianzani   Electron transfer reactions in
                                  endoplasmic reticulum: Free radical
                                  production, lipid peroxidation, covalent
                                  binding and cell division  . . . . . . . 347--356
                   Jerome Karle   Some developments in anomalous
                                  dispersion for the structural
                                  investigation of macromolecular systems
                                  in biology . . . . . . . . . . . . . . . 357--367
               Raj K. Gupta and   
                John M. Pesando   Mechanism of activity-linked ionization
                                  in carbonic anhydrase  . . . . . . . . . 369--373
       Eduardo Ducla-Soares and   
        Maria Margarida Godinho   An application of microphysical concepts
                                  to the sensory response: Cooperative
                                  effects  . . . . . . . . . . . . . . . . 375--383
            Thomas E. Cross and   
                  Ronald Pethig   Microwave Hall effect measurements on
                                  biopolymers  . . . . . . . . . . . . . . 385--395
G. Náaray-Szabóa and   
               L. Polgár   Effect of environment on enzymatic
                                  action: His-64\dottedbondasp-32 proton
                                  transfer in subtilisin . . . . . . . . . 397--402
                 L. Klasinc and   
           N. Trinajsti\'ca and   
                     J. V. Knop   Application of photoelectron
                                  spectroscopy to biologically active
                                  molecules and their constituent parts.
                                  VIII. Thalidomide  . . . . . . . . . . . 403--409
                Herbert A. Pohl   Oscillating fields about growing cells   411--431
                      Anonymous   Abstracts  . . . . . . . . . . . . . . . 433--434
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 18, Number S14, March 10--20, 1980

      Ambassador Bengt Freidman   Introduction . . . . . . . . . . . . . . 1--4
                Robert A. Bryan   On the nature of American Higher
                                  Education  . . . . . . . . . . . . . . . 5--7
                      Anonymous   E. Bright Wilson . . . . . . . . . . . . 9--16
               E. Bright Wilson   Some personal scientific reminiscences   17--29
          James C. Mollmann and   
           Libero J. Bartolotti   Third-harmonic generation and
                                  intensity-dependent refractive index of
                                  atomic hydrogen  . . . . . . . . . . . . 31--41
                  S. M. Blinder   Asymptotic forms for the nonrelativistic
                                  Coulomb propagator . . . . . . . . . . . 43--51
                   B. R. Junker   The complex stabilization method:
                                  Application to atomic resonances . . . . 53--66
                      M. P. Das   Relativistic exchange energies for heavy
                                  atoms  . . . . . . . . . . . . . . . . . 67--70
             A. E. S. Green and   
           P. F. Schippnick and   
                  D. E. Rio and   
                    P. S. Ganas   An analytic model of electron-oxygen
                                  elastic scattering in the 1--500-eV
                                  range  . . . . . . . . . . . . . . . . . 71--82
             Piotr Petelenz and   
           Vedene H. Smith, Jr.   An integral transform method for solving
                                  a quantum mechanical three-body problem
                                  with exponential-type potentials . . . . 83--92
           Hiroshi Tatewaki and   
                Sigeru Huzinaga   Compact contracted Gaussian-type basis
                                  sets from Li to Ne . . . . . . . . . . . 93--106
              Yoshiko Sakai and   
           Hiroshi Tatewaki and   
                Sigeru Huzinaga   Compact contracted Gaussian-type basis
                                  sets from Na to Ar: Application to
                                  molecular calculations . . . . . . . . . 107--112
                    Jack Simons   The complex coordinate rotation method
                                  and exterior scaling: A simple example   113--121
               Jaime Keller and   
           Walter Baltensperger   The analysis of the Knight shift in the
                                  $\mu^+$ SR technique . . . . . . . . . . 123--129
                  P. Csavinszky   Variational solution of the
                                  Thomas--Fermi equation for compressed
                                  atoms at high temperatures . . . . . . . 131--134
                  Sidney Golden   Generalized Hartree-Slater theory: Lower
                                  bounds to Hartree--Fock energies . . . . 135--142
                   L. Cohen and   
               P. Santhanam and   
                   C. Frishberg   Reduced density matrix equations and
                                  functionals for correlation energy . . . 143--154
                     J. S. Bell   De Broglie--Bohm, delayed-choice,
                                  double-slit experiment, and density
                                  matrix . . . . . . . . . . . . . . . . . 155--159
               C. Frishberg and   
                   L. Cohen and   
                    P. Blumenau   Hartree--Fock density matrix equation:
                                  Open-shell systems . . . . . . . . . . . 161--165
                L. J. Massa and   
                       L. Cohen   A local energy method based on the
                                  reduced density matrix equations . . . . 167--173
             Björn O. Roos   The complete active space SCF method in
                                  a Fock-matrix-based super-CI formulation 175--189
               Alberto Vela and   
                 Andoni Garritz   Electronic structure of dichloro-bridged
                                  ruthenium(II) dimers . . . . . . . . . . 191--200
                A. B. Rives and   
                    F. Weinhold   Natural hybrid orbitals: Ab initio SCF
                                  and CI results for CO and NiCO . . . . . 201--209
                Ron Shepard and   
                    Jack Simons   Multiconfigurational wavefunction
                                  optimization using the unitary group
                                  method . . . . . . . . . . . . . . . . . 211--228
   Margareta R. A. Blomberg and   
         Per E. M. Siegbahn and   
             Björn O. Roos   The ground-state potential curve of the
                                  beryllium dimer  . . . . . . . . . . . . 229--247
           Preben Albertsen and   
      Poul Jòrgensen and   
                Danny L. Yeager   Multiconfigurational time-dependent
                                  Hartree--Fock calculation of vertical
                                  excitation energies and transition
                                  moments of O$_2$ . . . . . . . . . . . . 249--260
             Arnold C. Wahl and   
            Edward S. Sachs and   
                John H. Detrich   The differential correlation energy
                                  method for the calculation of electron
                                  affinities, ionization potentials, and
                                  vertical spectra . . . . . . . . . . . . 261--261
               John Detrich and   
            Edward S. Sachs and   
                 Arnold C. Wahl   Theoretical studies of atmospheric
                                  triatomic molecules  . . . . . . . . . . 262--262
                      T. K. Lim   Solving the Schrödinger equation without
                                  integration  . . . . . . . . . . . . . . 263--268
              Kizashi Yamaguchi   Multireference (MR) configuration
                                  interaction (CI) approach for
                                  quasidegenerate systems  . . . . . . . . 269--284
             P. W. Langhoff and   
                  N. Padial and   
                  G. Csanak and   
             T. N. Rescigno and   
                    B. V. Mckoy   Theoretical studies of photoionization
                                  in diatomic and polyatomic molecules . . 285--304
                T. Cvita\vs and   
                 L. Klasinc and   
                   I. Novak and   
                 H. Güsten   Photoelectron spectra of some
                                  perhalogenated methanes  . . . . . . . . 305--313
           C. A. Nicolaides and   
            G. Theodorakopoulos   FOTOS applied to molecules: Oscillator
                                  strengths in H$_2$O  . . . . . . . . . . 315--322
                 D. R. Beck and   
               C. A. Nicolaides   On the theoretical interpretation and
                                  calculation of inner-electron
                                  photoemission spectra in atoms and
                                  solids . . . . . . . . . . . . . . . . . 323--333
               Manoj Mishra and   
                Yngve Öhrn   Correlated treatment of photoionization
                                  cross sections in the orthogonalized
                                  plane wave approximation for the ejected
                                  electron . . . . . . . . . . . . . . . . 335--348
                Ron Shepard and   
                    Jack Simons   The electronic structure of singlet
                                  cyclopentadienylidene  . . . . . . . . . 349--353
            Frank E. Harris and   
               A. Trautwein and   
                    J. Delhalle   The FAKE method of molecular orbital
                                  calculation  . . . . . . . . . . . . . . 355--361
             Marshall D. Newton   Formalisms for electron-exchange
                                  kinetics in aqueous solution and the
                                  role of ab initio techniques in their
                                  implementation . . . . . . . . . . . . . 363--391
                 T. Ziegler and   
             J. G. Snijders and   
                 E. J. Baerends   Relativistic effects on bonding  . . . . 393--394
              Ewa Broclawik and   
           Vedene H. Smith, Jr.   Electronic structure of selenium chains
                                  by the SCF--SW--X$\alpha$ method . . . . 395--403
               Lucjan Piela and   
    Jean-Marie André and   
     Jean-Luc Brédas and   
                Joseph Delhalle   Long-range interactions in periodic
                                  helices. A method for accurate
                                  calculation at the Hartree--Fock level   405--418
         J.-M. André and   
        J.-L. Brédas and   
                J. Delhalle and   
                 Y. Kalenov and   
                   L. Piela and   
                   J. L. Calais   AMO in linear chains of hydrogen atoms
                                  revisited  . . . . . . . . . . . . . . . 419--429
            Joseph Delhalle and   
          Joseph G. Fripiat and   
                   Lucjan Piela   On the use of Laplace transform to
                                  evaluate one-dimensional lattice
                                  summations in quantum calculations of
                                  model polymers . . . . . . . . . . . . . 431--442
           Mano Kattija-Ari and   
              Marlin D. Harmony   The microwave spectrum and conformation
                                  of hydroxyacetone: The influence of
                                  hydrogen bonding on the barrier to
                                  internal rotation of the methyl group    443--453
               N. E. Brener and   
                  J. L. Fry and   
                  T. C. Collins   Excitations of the $N$-particle system
                                  in the generalized random phase
                                  approximation  . . . . . . . . . . . . . 455--460
                 J. Murgich and   
                        Y. Aray   Correlation between the CN stretching
                                  force constant and the electric field
                                  gradient at the N nucleus in some
                                  nitriles . . . . . . . . . . . . . . . . 461--461
             Miklos Kertesz and   
                Joze Koller and   
                   Andrej Azman   Need for electronic correlation
                                  calculations in polymers . . . . . . . . 463--466
           Zlatko Ba\vci\'c and   
                    Jack Simons   Application of the coordinate rotation
                                  method to metastable atom-diatom
                                  scattering resonances  . . . . . . . . . 467--475
                 M. R. Flannery   Charge transfer in three-body ion-ion
                                  recombination at low gas densities . . . 477--482
            Roman F. Nalewajski   Use of the virial theorem in modeling
                                  the potential energy surfaces for
                                  triatomic collinear reactions  . . . . . 483--492
          C. A. Weatherford and   
                     B. L. Jain   An analytic approach to
                                  electron-molecule potentials using STOs  493--502
                 J. V. Knop and   
                N. Trinajsti\'c   Chemical graph theory. II. On the graph
                                  theoretical polynomials of conjugated
                                  structures . . . . . . . . . . . . . . . 503--520
               Au-Chin Tang and   
             Chia-Chung Sun and   
                     Bei-Foo Li   Lie algebra and molecular shell model. I 521--540
                 Yuan-Sun Kiang   Determinant of adjacency matrix and
                                  Kekulé structures . . . . . . . . . . . . 541--547
                    Yan Guo-Sen   The graph theoretical formulas for
                                  determinant expansions . . . . . . . . . 549--555
                 Milan Randi\'c   Symmetry properties of graphs of
                                  interest in chemistry. III.
                                  Homotetrahedryl rearrangement  . . . . . 557--577
               Mitsuo Satoh and   
                 Toshihiko Taki   Electric center of gravity of overlap
                                  charge distribution in impurity-doped
                                  ionic crystals . . . . . . . . . . . . . 579--583
              A. Barry Kunz and   
              R. S. Weidman and   
                J. Boettger and   
                     G. Cochran   Theory of electronic states in
                                  narrow-band materials: Applications to
                                  solids, argon, CuCl, and CdS . . . . . . 585--596
                  Joseph Oriade   Biquadratic quasianalytic methods for
                                  Brillouin zone integration . . . . . . . 597--605
            Roland E. Allen and   
       Harold P. Hjalmarson and   
        Helmut Büttner and   
                 Peter Vogl and   
          Donald J. Wolford and   
             Otto F. Sankey and   
                    John D. Dow   Theory of core exciton binding energies
                                  for excitons near interfaces . . . . . . 607--615
               Z. W. Gortel and   
                  H. J. Kreuzer   Quantum statistical theory of localized
                                  physisorption  . . . . . . . . . . . . . 617--628
                 John Avery and   
         Per-Johan Òrmen   Transferable integrals in a deformation
                                  density approach to crystal orbital
                                  calculations. V. Coupling coefficients
                                  for crystal symmetry functions . . . . . 629--636
                M. Kitagawa and   
                  Y. H. Ohtsuki   Plasma solitons trailing moving ions . . 637--644
                  J. L. Fry and   
               N. E. Brener and   
                   J. D. Mcnutt   Electron and positron states on the
                                  (001) surface of paramagnetic chromium   645--649
            Joseph Callaway and   
                  S. P. Singhal   Scattering theory of defects in solids:
                                  Theory and application to the atomic
                                  vacancy  . . . . . . . . . . . . . . . . 651--663
                  I. Gabbay and   
                    N. H. March   Metal surfaces in interaction with
                                  molecular adsorbates . . . . . . . . . . 665--679
            J. S. Mccaskill and   
                    N. H. March   Dynamics of adatoms interacting with
                                  metals and metal surfaces: The validity
                                  of the description given by Kramers'
                                  equation . . . . . . . . . . . . . . . . 681--693
             Arnold M. Karo and   
                  John R. Hardy   Shock and reaction dynamics in condensed
                                  materials  . . . . . . . . . . . . . . . 695--695
             J. Koutecký   Some problems of surface quantum
                                  chemistry  . . . . . . . . . . . . . . . 696--696
      B. Montgomery Pettitt and   
          Shridhar R. Gadre and   
               Robert L. Matcha   Theoretical Compton profile anisotropics
                                  in molecules and solids. VIII.
                                  Vibrational, rotational, and
                                  temperature-dependent diatomic alkali
                                  halide anisotropics  . . . . . . . . . . 697--706
             J. W. Mintmire and   
                    J. R. Sabin   Local density functional methods in
                                  two-dimensionally periodic systems. I.
                                  The atomic hydrogen monolayer  . . . . . 707--713
                V. F. Sears and   
                 E. C. Svensson   Pair correlations and the condensate
                                  fraction in superfluid $^4$He  . . . . . 715--721
                 Charles P. Enz   Weak itinerant magnetism, new
                                  developments: TiBe$_2$ . . . . . . . . . 723--727
              Bernd T. Matthias   Superconductivity and eutectics  . . . . 729--730
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 19, Number 2, February, 1981

             C. Duprez-Quesnoit   Definition of invariant molecular
                                  tensors in an origin change. III.
                                  Comparison of the methods suitable for
                                  the obtainment of invariant tensors for
                                  refraction and the Faraday effect  . . . 191--205
              Ajit Banerjee and   
                    Jack Simons   The coupled-cluster method with a
                                  multiconfiguration reference state . . . 207--216
            F. A. Gianturco and   
              U. T. Lamanna and   
                   F. Battaglia   Vibrationally inelastic scattering and
                                  relaxation times in gaseous HF . . . . . 217--236
                 Jan Linderberg   Algebraic Reductions of the Real
                                  Symmetric $4 \times 4$ Secular Problem   237--249
            G. G. Dyadyusha and   
                 E. S. Kryachko   Algebraic structure of fermion density
                                  matrices. I  . . . . . . . . . . . . . . 251--257
                  P. C. Hiberty   Analysis of molecular orbital wave
                                  functions in terms of valence bond
                                  functions for molecular fragments. I.
                                  Theory . . . . . . . . . . . . . . . . . 259--269
                 Keith McDowell   Use of noncanonical orbitals in
                                  many-body perturbation theory  . . . . . 271--282
             Dilip K. Dutta and   
                Sankar Sengupta   Self-consistent calculation of $1s 2s^3$
                                  S state of helium and heliumlike ions    283--291
                 J. Katriel and   
             C. J. Appellof and   
                 E. R. Davidson   Mapping between local potentials and
                                  ground state densities . . . . . . . . . 293--300
           Renzo Cimiraglia and   
                 Raffaele Resta   Study of correlation holes. II. CI
                                  calculations on model polyatomic systems 301--318
              I. Ròeggen   Antisymmetric product of geminals in the
                                  context of the method of moments . . . . 319--335
                       W. Ulmer   Electronic structure of the metabolites
                                  of cyclophosphamide  . . . . . . . . . . 337--359
            S. Ya. Ischenko and   
          V. B. Pavlov-Verevkin   New finite-difference method for solving
                                  the pair radial equations of the many
                                  electron perturbation theory . . . . . . 361--372
                  K. D. Sen and   
                  P. C. Schmidt   Static dipole and quadrupole
                                  polarizabilities of alkaline earth atoms 373--376
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 19, Number 3, March, 1981

               Klaus Gustav and   
                 Roland Colditz   Suitability of a square step potential
                                  as an oscillator potential . . . . . . . 379--381
           Rafie Abu-Eittah and   
               Rifaat Hilal and   
                 Maher M. Hamed   Molecular orbital treatment of
                                  phenylfurans and bifurans  . . . . . . . 383--399
            Maciej Gutowski and   
        Ma\lgorzata K\kakol and   
                Jan Andzelm and   
                   Lucjan Piela   Approximate exchange and electrostatic
                                  interaction energies of deformed ions    401--411
             Paul J. A. Ruttink   Generation of generalized branching
                                  diagram spin functions by Schmidt
                                  orthogonalization of spin-paired
                                  functions  . . . . . . . . . . . . . . . 413--426
            Elliott H. Lieb and   
                 Stephen Oxford   Improved lower bound on the indirect
                                  Coulomb energy . . . . . . . . . . . . . 427--439
                   Sung Ho Suck   The kernel of DWBA transition amplitude
                                  in atom--diatom reactive scattering  . . 441--450
             Eisaku Miyoshi and   
           Toshikazu Takada and   
              Shigeru Obara and   
          Hiroshi Kashiwagi and   
                     Kimio Ohno   Theoretical study of excitation energies
                                  of some CoF$_6^{n-}$ complexes . . . . . 451--461
            I. Ortega Blake and   
                       A. Le\'s   Magnesium and calcium cation--ligand
                                  interactions within the pseudopotential
                                  approach. II. Cation--GABA interactions  463--475
              P. Csavinszky and   
                     C. E. Tarr   Addendum to ``Variational principle for
                                  obtaining approximate analytical
                                  solutions of the temperature-perturbed
                                  Thomas--Fermi equation for compressed
                                  atoms''  . . . . . . . . . . . . . . . . 477--481
              William J. Taylor   Variational treatment of the ground
                                  state of the hydrogenic atom using the
                                  trial function $\varphi = A \exp(-\alpha
                                  r^\nu)$  . . . . . . . . . . . . . . . . 483--484
                   B. R. De and   
               A. B. Sannigrahi   Comparative study of the structure and
                                  properties of ClF$_2$ and Cl$_3$
                                  radicals by CNDO/2 and INDO methods  . . 485--488
            Roman F. Nalewajski   Erratum  . . . . . . . . . . . . . . . . 489--489
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 19, Number 4, April, 1981

         Piercarlo Fantucci and   
            Stefano Polezzo and   
                Laura Trombetta   Direct energy minimization of
                                  self-consistent electron pair by an
                                  orthogonal transformation of the basis   493--500
Jr. R. Gáspár and   
        R. Gáspár   Ab initio molecular fragment
                                  calculations with pseudopotentials. Some
                                  fragments containing nitrogen and oxygen 501--503
            G. G. Dyadyusha and   
             Eugene S. Kryachko   Algebraic structure of fermion density
                                  matrices. II . . . . . . . . . . . . . . 505--514
         A. K. Mukhopadhyay and   
                N. G. Mukherjee   Self-Consistent methods in Hückel and
                                  extended Hückel theories  . . . . . . . . 515--519
Francisco M. Fernández and   
              Eduardo A. Castro   Hypervirial analysis of enclosed quantum
                                  mechanical systems. I. Dirichlet
                                  boundary conditions  . . . . . . . . . . 521--532
Francisco M. Fernández and   
              Eduardo A. Castro   Hypervirial analysis of enclosed quantum
                                  mechanical systems. II. von Neumann
                                  boundary conditions and periodic
                                  potentials . . . . . . . . . . . . . . . 533--543
               Ludwik Adamowicz   Basis set generation for the SCF
                                  calculation  . . . . . . . . . . . . . . 545--551
            Yves G. Smeyers and   
              M. Nieves Bellido   Internal dynamics of nonrigid molecules.
                                  I. Application to acetone  . . . . . . . 553--565
               Herbert W. Jones   Exact formulas for overlap integrals of
                                  Slater-type orbitals with equal
                                  screening constants  . . . . . . . . . . 567--574
           Pranawa Deshmukh and   
                 Jan Linderberg   Extension of EWMO model to particle-hole
                                  excitations  . . . . . . . . . . . . . . 575--584
                   S. Beran and   
                 Z. Slanina and   
                  D. C. Zidarov   Automatic geometry optimization for
                                  molecules with $d$ orbitals. III. The
                                  EHT method with electrostatic
                                  corrections  . . . . . . . . . . . . . . 585--591
                Sherif El-Basil   Additivity of resonance energy in
                                  benzenoid hydrocarbons . . . . . . . . . 593--609
           M. V. Basilevsky and   
                   V. M. Ryaboy   Direct calculation of resonant states in
                                  reactive scattering. Application to
                                  linear triatomic systems . . . . . . . . 611--635
                  O. Novaro and   
                S. Castillo and   
                  W. Ko\los and   
                       A. Le\'s   Three-body potential energy terms for
                                  methane trimers  . . . . . . . . . . . . 637--648
Charles W. Bauschlicher, Jr. and   
        Byron H. Lengsfield III   Improved CI formula evaluation:
                                  Elimination of the phase determination
                                  at the determinant level for arbitrarily
                                  coupled CSFs . . . . . . . . . . . . . . 649--654
        E. Ficocelli Varracchio   Effective potential theory of
                                  atom--diatom scattering in the presence
                                  of ``intermediate'' reactive channels    655--671
                     D. Bonchev   Information theory interpretation of the
                                  Pauli principle and Hund rule  . . . . . 673--679
        I. C. Da Cunha Lima and   
       A. Ferreira Da Silva and   
                   N. J. Parada   Self-Consistent APW--$k \cdot p$ method.
                                  I. Theory  . . . . . . . . . . . . . . . 681--691
              R. A. Poirier and   
                  R. Daudel and   
                I. G. Csizmadia   Uniform quality Gaussian basis sets for
                                  molecular calculations. III. Charge
                                  optimized basis sets . . . . . . . . . . 693--710
         Raymond A. Poirier and   
             Raymond Daudel and   
              Imre G. Csizmadia   Uniform quality Gaussian basis sets for
                                  molecular calculations. IV. Gradient and
                                  charged optimized basis sets for CH$_4$  711--718
                   A. Le\'s and   
                I. Ortega Blake   Erratum  . . . . . . . . . . . . . . . . 719--720
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 19, Number 5, May, 1981

                  Joseph Oriade   The Fermi surface of beryllium . . . . . 721--727
                    P. S. Ganas   Optical oscillator strengths for
                                  isoelectronic ions of nitrogen . . . . . 729--734
    Sankar Prasad Bhattacharyya   A scaled ``one-electron Hamiltonian''
                                  model for open-shell LCAO--MO--SCF
                                  calculations . . . . . . . . . . . . . . 735--743
        Daniel M. Heffernan and   
              Richard L. Liboff   Exact solutions for interacting finite
                                  potential wells  . . . . . . . . . . . . 745--753
                Geoffrey Hunter   Nodeless wave functions and spiky
                                  potentials . . . . . . . . . . . . . . . 755--761
               Yu. Dmitriev and   
                      G. Peinel   Coupled perturbation theory within the
                                  antisymmetrized product of separated
                                  geminals (APSG) framework  . . . . . . . 763--769
                   J. B. Moffat   Structures, stabilities, and energies of
                                  isomerization of some alkyl cyanides and
                                  isocyanides and their corresponding
                                  $\alpha$-cyanocarbonium and
                                  $\alpha$-isocyanocarbonium ions  . . . . 771--779
                 J. Tyrrell and   
            R. B. Weinstock and   
                    F. Weinhold   Bond--antibond analysis of internal
                                  rotation barriers in glyoxal and related
                                  molecules: Where INDO fails  . . . . . . 781--791
                 N. F. Stepanov   Unitary transformations with the unitary
                                  operators depending on projection
                                  operators  . . . . . . . . . . . . . . . 793--803
                   Rifaat Hilal   Thermal dissociation of 1,2-dioxethane.
                                  I. Charge density distribution along the
                                  reaction path and in different HF
                                  solutions  . . . . . . . . . . . . . . . 805--819
                   Rifaat Hilal   Thermal dissociation of 1,2-dioxethane.
                                  II. Quantum topology of the charge
                                  distributions  . . . . . . . . . . . . . 821--831
                   Rifaat Hilal   Thermal dissociation of 1,2-dioxethane.
                                  III. Localized molecular-orbital study   833--845
               Hans H. Grelland   $n$-Local energies as accuracy measures
                                  on approximate wave functions  . . . . . 847--857
                      Jai Singh   Dynamic nonlinear Jahn--Teller effect of
                                  the type $E\otimes\epsilon$  . . . . . . 859--871
               Hans H. Grelland   An Einstein relativistic atomic and
                                  molecular model based on the
                                  Horwitz--Piron--Reuse theory . . . . . . 873--883
               Jiri Müller   Use of iterative natural orbital method
                                  for calculating energy barrier to
                                  predissociation of the first excited
                                  states of NH$_3$ (3s$^{1, 3}$
                                  A$^{\prime\prime}_2$)  . . . . . . . . . 885--889
    Józef Lipi\'nski and   
               Henryk Chojnacki   Ghost orbitals in semiempirical methods.
                                  Estimation of basis set superposition
                                  error  . . . . . . . . . . . . . . . . . 891--900
                  O. Atabek and   
                    R. Lefebvre   Multichannel quantization and the static
                                  stark effect . . . . . . . . . . . . . . 901--906
               J. P. Daudey and   
                    M. Berrondo   Atomic calculations with an effective
                                  one-body potential . . . . . . . . . . . 907--927
               Ov. Mekenyan and   
                 D. Bonchev and   
                N. Trinajsti\'c   Algebraic characterization of bridged
                                  polycyclic compounds . . . . . . . . . . 929--955
              P. Csavinszky and   
                   R. A. Morrow   Theory of the potential of a donor ion
                                  in silicon . . . . . . . . . . . . . . . 957--966
          Eduardo A. Castro and   
  Francisco M. Fernández   Some comments about the effective
                                  utilization of off-diagonal hypervirial
                                  relations considering the diagonal
                                  hypervirial relation: Harmonic
                                  oscillator case  . . . . . . . . . . . . 967--968
                    Svante Wold   Book Review: \booktitleFactor analysis
                                  in chemistry. E. R. Malinowski and D. G.
                                  Howery. Wiley-Interscience, New York,
                                  1980. 250 pp., Price: \$26.25} . . . . . 969--969
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 19, Number 6, June, 1981

           Per-Olov Löwdin   Preface  . . . . . . . . . . . . . . . . 973--973
                Giuseppe Del Re   Introduction . . . . . . . . . . . . . . 975--976
                Lorenzo Mangoni   Opening statement  . . . . . . . . . . . 977--977
                Giuseppe Del Re   Binding: a unifying notion or a
                                  pseudoconcept? . . . . . . . . . . . . . 979--984
                    G. Berthier   Comments on the status of the chemical
                                  bond in methods of quantum chemistry . . 985--989
                  L. Lafourcade   Importance of the concept of bond and
                                  binding in the physical chemistry of
                                  solids . . . . . . . . . . . . . . . . . 991--1000
                 Elvio Cianetti   Remarks on technology and bonding  . . . 1001--1002
                Paolo Ciambelli   ``Binding'' technology and fundamental
                                  research: Some cases in catalysis  . . . 1003--1010
                      G. Wedler   Experimental evidence on the
                                  chemisorption bond with the
                                  chemisorption on metals  . . . . . . . . 1011--1016
                        R. Kern   Experimental evidence on the
                                  chemisorption bond of two- and
                                  one-dimensional boundaries . . . . . . . 1017--1025
                  G. Wedler and   
                     W. Draxler   Influence of the adsorption of hydrogen
                                  on the transport properties of thin
                                  nickel films . . . . . . . . . . . . . . 1027--1030
            D. Laforgue-Kantzer   State of ions near a cathode: Adions or
                                  adatoms? . . . . . . . . . . . . . . . . 1031--1041
                G. Iadonisi and   
     V. Marigliano Ramaglia and   
                    B. Preziosi   Physical approach to chemisorption
                                  through Green's function method  . . . . 1043--1056
                 C. Barbier and   
                 C. Vincent and   
                      G. Del Re   Bond polarization in the FeCO system:
                                  Semiempirical MO--SCF (BMV) calculations 1057--1063
                     E. Borello   Metal clusters and surfaces  . . . . . . 1065--1081
                        M. Seel   From molecular crystals and organic
                                  polymers to chemisorption processes:
                                  Importance of local interactions . . . . 1083--1098
                   T. P. Martin   Matrix isolated clusters and
                                  microcrystals  . . . . . . . . . . . . . 1099--1103
         J. M. André and   
        J. L. Brédas and   
                    J. Delhalle   Some aspects of bonding and binding in
                                  polymeric chains . . . . . . . . . . . . 1105--1111
                 A. Karpfen and   
                   A. Beyer and   
                    P. Schuster   Hydrogen bonding in clusters and
                                  molecular crystals . . . . . . . . . . . 1113--1119
               David Peters and   
                    Jane Peters   Some recent developments in the quantum
                                  theory of hydrogen bonding and other
                                  effects in proteins  . . . . . . . . . . 1121--1132
                  G. Careri and   
               A. Giansanti and   
                     E. Gratton   Molecular aspects of the hydration
                                  process in a globular protein  . . . . . 1133--1135
                      G. Barone   Relations between the hydration and the
                                  intermolecular or intramolecular
                                  solute--solute interactions  . . . . . . 1137--1138
         A. Amore Bonapasta and   
                   M. Bossa and   
                A. Lapiccirella   Potential energy surface of the system
                                  CO + O: An ab initio study on the O CO
                                  bond formation . . . . . . . . . . . . . 1139--1145
                    C. Sandorfy   Rydberg states in chemistry  . . . . . . 1147--1156
                  G. Sbrana and   
                L. Angeloni and   
                     S. Panerai   Spectroscopic properties of
                                  TCNQ--bifluorenylidene 1:1 complex . . . 1157--1160
              A. Bertoluzza and   
             A. Marinangeli and   
              M. A. Morelli and   
                      R. Simoni   Correlations between structure and
                                  properties of materials. X. Anomalous
                                  optical properties and Raman spectra of
                                  glassy ternary
                                  B$_2$O$_3$BaTiO$_3$\bondNa$_2$O
                                  materials  . . . . . . . . . . . . . . . 1161--1165
               G. Bertholon and   
                 C. Decoret and   
                  M. Perrin and   
                   J. Royer and   
                  A. Thozet and   
                     B. Tinland   Geometries of the chemical bonds around
                                  the hydroxyl group in a series of
                                  phenolic compounds . . . . . . . . . . . 1167--1170
                  Josiane Serre   Metal--metal bonds . . . . . . . . . . . 1171--1183
                 L. Garbato and   
                   P. Manca and   
                        G. Mula   Bond model for semiconducting materials  1185--1189
                 L. Garbato and   
                   P. Manca and   
                       A. Spiga   Diamagnetism as a structure and bonding
                                  related property in semiconductors . . . 1191--1196
            Vincenzo Barone and   
             Francesco Lelj and   
                     Nino Russo   Nonempirical analysis of unusual
                                  chemical bonds. II. AlH$_2$BH$_4$ and
                                  AlH$_2$C$_3$H$_5$  . . . . . . . . . . . 1197--1201
           L. Åsbrink and   
                   C. Fridh and   
                    E. Lindholm   Concept of bond in the MO method HAM . . 1203--1206
                 Alfred Karpfen   Convergence problem in ab initio crystal
                                  orbital calculations . . . . . . . . . . 1207--1214
               M. M. Mestechkin   Erratum  . . . . . . . . . . . . . . . . 1221--1221
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 20, Number 1, July, 1981

                    V. D. Gupta   Dynamics and conformation of
                                  polypeptides . . . . . . . . . . . . . . 9--21
       Ramakrishna V. Hosur and   
           N. Vasanth Kumar and   
                  Girjesh Govil   Protein--Nucleic acid interactions:
                                  Investigations on the peptide backbone
                                  interaction with polynucleotides . . . . 23--32
       Ramakrishna V. Hosur and   
                   A. Pohorille   Protein backbone interaction with
                                  nucleic acid base pairs: a theoretical
                                  investigation  . . . . . . . . . . . . . 33--40
      T. Montenay-Garestier and   
              J. C. Brochon and   
             C. Hél\`ene   Complex formation between
                                  tryptophan-containing peptides and
                                  nucleic acids: Fluorescence decay
                                  studies using synchrotron radiation  . . 41--48
             Richard Lavery and   
            Alberte Pullman and   
                Bernard Pullman   Steric accessibility of reactive centers
                                  in B-DNA . . . . . . . . . . . . . . . . 49--62
           Nitish K. Sanyal and   
             Mihir Roychoudhury   Studies in some important aspects of RNA
                                  transcription on the basis of
                                  intermolecular energy calculations . . . 63--69
                  S. Durani and   
                    Nitya Anand   A possible basis for structure--function
                                  relationship of estrogens  . . . . . . . 71--83
            Ratna S. Phadke and   
           N. Vasanth Kumar and   
                R. V. Hosur and   
                 Anil Saran and   
                  Girjesh Govil   Structure and function of propranolol: a
                                  $\beta$-adrenergic blocking drug . . . . 85--92
                   Anil K. Lala   Cholesterol and phospholipids in
                                  membranes: The hydrogen bonding problem  93--97
            Margaret Biswas and   
                   V. S. R. Rao   Conformational analysis of some
                                  mannose-containing and milk
                                  oligosaccharides: Correlation of their
                                  shape with inhibitory properties in
                                  antigen/antibody interactions  . . . . . 99--121
                Kamal Kumar and   
           Mahesh C. Bindal and   
              Prithvi Singh and   
                 Satya P. Gupta   Effect of molecular size on carbonic
                                  anhydrase inhibition by sulfonamides . . 123--129
                   J. K. Seydel   Mode of action and quantitative
                                  structure--activity relationship of
                                  sulfonamides in biological systems of
                                  different complexity (enzymes, bacteria,
                                  rat, and human)  . . . . . . . . . . . . 131--150
             S. Raghunathan and   
              Vasantha Pattabhi   Structure--Activity relationships in
                                  auxins . . . . . . . . . . . . . . . . . 151--158
           Nitish K. Sanyal and   
         Mihir Roychoudhury and   
               Rajendra P. Ojha   Biological activity of the nucleoside
                                  analogs: a theoretical study . . . . . . 159--166
                    V. Kothekar   Specificity and molecular mechanism of
                                  abortificient action of prostaglandins   167--178
           Nitish K. Sanyal and   
              Upendra Kumar and   
             Mihir Roychoudhury   Interaction energy studies for the
                                  specificity of transcription . . . . . . 179--183
             Subhendu Ghosh and   
               Anjali Mookerjee   Estimation of binding sites from the
                                  adsorption profile of complexed DNA  . . 185--198
               K. K. Kannan and   
                  M. Ramanadham   Structure, refinement, and function of
                                  human carbonic anhydrase-B . . . . . . . 199--209
               S. Jayaraman and   
                   N. Yathindra   Probing possible left- and right-handed
                                  poly(dinucleotide) helical conformations
                                  from (n--h) plots. models for
                                  polysequential nucleotides . . . . . . . 211--230
            W. Andrzej Sokalski   Theoretical model for exploration of
                                  catalytic activity of enzymes and design
                                  of new catalysts: CO$_2$ hydration
                                  reaction . . . . . . . . . . . . . . . . 231--240
                 R. Malathi and   
                   N. Yathindra   Virtual bond probe to study ordered and
                                  random coil conformations of nucleic
                                  acids  . . . . . . . . . . . . . . . . . 241--257
             Richard Lavery and   
                Bernard Pullman   Molecular electrostatic potential on the
                                  surface envelopes of macromolecules:
                                  B-DNA  . . . . . . . . . . . . . . . . . 259--272
             Gita Subba Rao and   
                R. S. Tyagi and   
                   R. K. Mishra   Calculation of the minimum energy
                                  conformation of acetylcholine using a
                                  global optimization technique  . . . . . 273--279
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number 2, August, 1981

            T. V. Marchenko and   
               V. M. Lipkin and   
             O. Yu. Chertov and   
             E. D. Sverdlov and   
             Yu. A. Ovchinnikov   DNA-dependent RNA polymerase from \em E.
                                  coli: Structure investigation  . . . . . 283--289
                  E. V. Grishin   Structure and function of \em Buthus
                                  eupeus scorpion neurotoxins  . . . . . . 291--298
                 J. Langlet and   
                P. Claverie and   
                   F. Caron and   
                   J. C. Boeuve   Interactions between nucleic acid bases
                                  in hydrogen bonded and stacked
                                  configurations: The role of the
                                  molecular charge distribution  . . . . . 299--338
           Henryk Chojnacki and   
    Józef Lipi\'nski and   
            W. Andrzej Sokalski   Potential energy curves in complementary
                                  base pairs and in model hydrogen bonded
                                  systems  . . . . . . . . . . . . . . . . 339--346
                   V. N. Balaji   Energy calculations on helical
                                  polypeptides: Structure of polyglycine
                                  II . . . . . . . . . . . . . . . . . . . 347--356
                 Anil Saran and   
               Lalit N. Patnaik   Molecular orbital studies on nucleoside
                                  antibiotics. IV. conformation of
                                  3'-deoxyadenosine (cordycepin) and
                                  3'-amino-3'-deoxyadenosine . . . . . . . 357--367
            C. Th. Pedersen and   
              J. Oddershede and   
                    J. R. Sabin   Semiempirical studies on 1,2- and
                                  1,3-tetrathiofulvalenes  . . . . . . . . 369--371
                V. P. Gupta and   
                V. D. Gupta and   
                    C. Mehrotra   Study of molecular polarizabilities of
                                  some amino and polyamino acids . . . . . 373--376
               R. K. Mishra and   
                 K. Bhaumik and   
              A. Srivastava and   
                S. S. Chaudhary   Van der Waals force between two
                                  localized clusters of bosons . . . . . . 377--383
                 M. L. Soni and   
                   R. C. Kapoor   Some thermodynamic parameters for
                                  hydroxy amino acids: Bicine and tricine  385--391
              Kizashi Yamaguchi   Theoretical studies of photo-oxidative
                                  cleavage reactions of nitrogen-activated
                                  C\doublebondC double bonds of enamines,
                                  indoles, and tryptamines . . . . . . . . 393--406
               Manju Bansal and   
                   Goutam Gupta   Structure factor calculations of various
                                  DNA duplexes . . . . . . . . . . . . . . 407--417
              D. V. S. Jain and   
                   Vijay Gombar   Binding of leucomycin and its
                                  derivatives to \em E. coli ribosomes . . 419--427
                    I. Lukovits   Comparative studies on drug-receptor
                                  binding of phenylethylamine derivatives
                                  using calculated group contribution
                                  constants  . . . . . . . . . . . . . . . 429--438
                     Anil Saran   Conformation of nucleoside antibiotics   439--447
                 R. Chidambaram   Neutron elastic scattering studies of
                                  biological molecules and complexes . . . 449--459
             Yu. A. Ovchinnikov   Ionophores and channels  . . . . . . . . 461--478
               Shambhu D. Varma   Superoxide and lens of the eye: a new
                                  theory of cataractogenesis . . . . . . . 479--484
                C. L. Khetrapal   Application of NMR of oriented systems
                                  in biochemistry and biophysics . . . . . 485--494
                Sudipto Das and   
           Gaurishanker Singhal   Effect of change of water structure on
                                  the phase transition of liposomes of
                                  dipalmitoyl phosphatidylcholine  . . . . 495--504
                  U. Seydel and   
                     B. Lindner   Application of the laser microprobe mass
                                  analyzer (LAMMA) to qualitative and
                                  quantitative single cell analysis  . . . 505--512
               Yash P. Myer and   
                   A. Pande and   
                   J. Pande and   
              K. K. Thallam and   
              A. F. Saturno and   
                Balbir C. Verma   Cytochrome c: Ascorbate reduction site
                                  and possible electron-transfer path  . . 513--521
                 S. Gurnani and   
                   G. Datta and   
          N. B. Mulchandani and   
                     G. Sen and   
                S. K. Mehta and   
                    S. Sengupta   Interaction of tylophorinidine with
                                  lysozyme . . . . . . . . . . . . . . . . 523--531
                   V. G. Tatake   Significance of the electron trap
                                  parameters of glow curves of
                                  photosynthetic membranes . . . . . . . . 533--541
                 Anna Psoda and   
              B. Kierdaszuk and   
               A. Pohorille and   
                  M. Geller and   
            J. T. Kusmierek and   
                      D. Shugar   Interaction of the mutagenic base
                                  analogs O$^6$-methylguanine and
                                  N$^4$-hydroxycytosine with potentially
                                  complementary bases  . . . . . . . . . . 543--554
       Manjubala S. Talekar and   
             Subhash V. Talekar   Mechanism of chromosome banding: a
                                  phenomenological approach  . . . . . . . 555--566
                    B. C. Panda   Active transport in the light of
                                  thermodynamics of open systems . . . . . 567--571
               David Shugar and   
        Krystyna Szcz\ke\'sniak   Tautomerism of pyrimidines and purines
                                  in the gas phase and in low-temperature
                                  matrices, and some biological
                                  implications . . . . . . . . . . . . . . 573--585
                      Anonymous   Announcements  . . . . . . . . . . . . . 589--590
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number 3, September, 1981

                      P. Modrak   Calculation of the density of states of
                                  tight-binding $d$ band for simple cubic
                                  lattice  . . . . . . . . . . . . . . . . 591--600
      El\.zbieta Radzio-Andzelm   Investigation of intermolecular
                                  interactions based on the atomic
                                  statistical model  . . . . . . . . . . . 601--612
               C. V. Prasad and   
                    K. Sundaram   Impact of lone pairs on the conformation
                                  and configuration statistics of
                                  poly(lactic acid) chains . . . . . . . . 613--621
Francisco M. Fernández and   
              Eduardo A. Castro   Hypervirial analysis of enclosed quantum
                                  mechanical systems. III. Unsymmetrical
                                  boundary conditions  . . . . . . . . . . 623--632
             Hafez Kobeissi and   
             Mounzer Dagher and   
        Mohamad Adel Alameddine   Explicit expression of the
                                  Franck--Condon factors in terms of the
                                  potentials of the two states . . . . . . 633--644
            P. C. Hariharan and   
          Herbert E. Popkie and   
               Joyce J. Kaufman   Molecular calculations with the
                                  nonempirical ab initio MODPOT, VRDDO,
                                  and MODPOT/VRDDO procedures. XII.
                                  Carcinogenic 3-methylcholanthrene and
                                  its metabolites using a MERGE technique  645--653
             J. Almlöf and   
             A. V. Nemukhin and   
                     A. Heiberg   Treatment of excited states in the
                                  CASSCF method: Application to BO . . . . 655--667
                   G. Kluge and   
                      M. Scholz   Chemistry of excited states. XI.
                                  Interpretation of photoelectron spectra
                                  by final state single CI method within
                                  semiempirical formalisms . . . . . . . . 669--682
                F. Beleznay and   
                   S. Suhai and   
                       J. Ladik   Interaction between polymers: Dispersion
                                  energy of two infinite linear chains . . 683--692
                  U. Marini and   
            Bettolo Marconi and   
                    N. H. March   Relativistic theory of binding energies
                                  of heavy positive ions . . . . . . . . . 693--704
     Gian Franco Tantardini and   
              Massimo Simonetta   Ab initio valence bond calculations. XI.
                                  Pyridine: Ground and ionized states  . . 705--715
               J. Patrick Tatum   Calculations concerning Kato's equations 717--745
            B. S. Sudhindra and   
                  J.-H. Fuhrhop   Intermolecular interactions in porphin
                                  dimers: a quantum mechanical study . . . 747--753
           Anne Marie Sapse and   
               Grace Snyder and   
              Angelo V. Santoro   Ab initio SCF study of guanidine and
                                  substituted guanidines . . . . . . . . . 755--762
                 Z. Mari\'c and   
     M. Popovi\'c-Bo\vzi\'c and   
                  Z. Nikolovski   Generalized Racah method for the
                                  evaluation of CFP for mixed electronic
                                  configurations . . . . . . . . . . . . . 763--774
           Per-Olov Löwdin   Addendum to ``Quantum theory as a trace
                                  algebra''  . . . . . . . . . . . . . . . 775--776
                P. E. S. Wormer   Note on the Matsen and Pauncz proof of
                                  the S$_n$-U(n) duality . . . . . . . . . 777--778
                    Jack Simons   The Siegert methods in resonance
                                  scattering: Relation to L$^2$ methods    779--780
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number 4, October, 1981

        R. A. Thuraisingham and   
                   G. Bandarage   Explicitly correlated configuration
                                  interaction wave functions for the He
                                  atom using correlated Gaussians  . . . . 781--783
     Hans-Jörg Hofmann and   
              Gustav Peinel and   
            Christine Krebs and   
                Cornelius Weiss   Construction of hydration shells for the
                                  tautomeric forms of heterocycles based
                                  on electrostatic potentials  . . . . . . 785--792
                  M. H. Ang and   
                   K. Yates and   
            I. G. Csizmadia and   
                      R. Daudel   Relationship of correlation energy and
                                  size . . . . . . . . . . . . . . . . . . 793--806
                   V. Raina and   
                 K. V. Sane and   
               R. P. Saxena and   
               P. K. Srivastava   Estimation of dissociation energy of
                                  alkali diatomics using an extended
                                  Linderberg relation  . . . . . . . . . . 807--816
              I. Ròeggen   Electron correlation described by an
                                  extended geminal model . . . . . . . . . 817--833
                Nimrod Moiseyev   Study of predissociation resonances by
                                  the complex coordinate method  . . . . . 835--842
          Hiroshi Kashiwagi and   
                  Shigeru Obara   Ab initio molecular orbital calculation
                                  of Fe-porphine with a double zeta basis
                                  set  . . . . . . . . . . . . . . . . . . 843--859
               F. A. Matsen and   
                    C. J. Nelin   Spin-Free quantum chemistry. XXII.
                                  Multiconfiguration self-consistent field
                                  theory . . . . . . . . . . . . . . . . . 861--878
                 L. Scheire and   
                R. Rotthier and   
                   P. Phariseau   MSW--SCF--X$\alpha$ studies of some
                                  silicon compounds. I. Iminosilicon
                                  (HNSi) . . . . . . . . . . . . . . . . . 879--885
        Kamal Bhattacharyya and   
    Sankar Prasad Bhattacharyya   Limiting behavior of the ratio of
                                  $<r_{12}^{-1}>$ and $<r_1^{-1}>$ in the
                                  helium sequence  . . . . . . . . . . . . 887--889
          Joseph Oladipo Oriade   Positron band structures for beryllium   891--896
                 Osamu Matsuoka   Methods of composite molecular wave
                                  functions. I. Variational principle and
                                  multiconfiguration SCF theory  . . . . . 897--908
              J. C. Facelli and   
                R. H. Contreras   Inclusion of hydrogen $p$ orbitals in
                                  the semiempirical calculation of NMR
                                  parameters. III: INDO CHF calculations
                                  of orbital and dipolar contributions to
                                  spin--spin coupling constants involving
                                  protons  . . . . . . . . . . . . . . . . 909--919
                 Silvano Romano   Monte-Carlo simulation of water solvent
                                  with biomolecules: Serines with
                                  reaction-field correction  . . . . . . . 921--926
               R. G. Wilson and   
                   C. S. Sharma   Studies in Löwdin's partitioning
                                  technique in quantum theory. I.
                                  Invertibility of the operator K  . . . . 927--932
        I. C. Da Cunha Lima and   
       A. Ferreira Da Silva and   
                   N. J. Parada   Self-Consistent APW--$k \cdot p$ method.
                                  II. Application to NaCl  . . . . . . . . 933--949
               M. A. J. Michels   Evaluation of angular integrals in
                                  rotational invariants  . . . . . . . . . 951--952
       Nirad Gopal Mukerjee and   
                     Pratip Ray   Simplification of an earlier MCSCF
                                  procedure for CI expansions involving
                                  orbital excitations  . . . . . . . . . . 953--953
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number 5, November, 1981

                 Hideo Fukutome   Unrestricted Hartree--Fock theory and
                                  its applications to molecules and
                                  chemical reactions . . . . . . . . . . . 955--1065
      Krishnan Raghavachari and   
                  John A. Pople   Calculation of one-electron properties
                                  using limited configuration interaction
                                  techniques . . . . . . . . . . . . . . . 1067--1071
                    P. S. Ganas   Electron impact excitation cross
                                  sections for O II  . . . . . . . . . . . 1073--1076
                       Y. K. Ho   Improved Hylleraas calculations for
                                  ground state energies of lithium
                                  ISO--electronic sequence . . . . . . . . 1077--1082
            P. C. Hariharan and   
           Joyce J. Kaufman and   
               Carlo Petrongolo   Electrostatic molecular potential
                                  contour maps generated from ab initio
                                  MODPOT/VRDDO/MERGE wave functions of
                                  carcinogenic 3-methylcholanthrene and
                                  its metabolites  . . . . . . . . . . . . 1083--1095
                R. Lochmann and   
                  G. Peinel and   
                      T. Weller   Molecular electrostatic potentials from
                                  PCILO wave functions . . . . . . . . . . 1097--1105
         Jules W. Moskowitz and   
                    M. H. Kalos   A new look at correlations in atomic and
                                  molecular systems. I. Application of
                                  fermion Monte Carlo variational method   1107--1119
            C. Dal Cappello and   
                      C. Tavard   Compton profiles for ejected electrons:
                                  Determination of momentum densities  . . 1121--1125
         P. Murilo Oliveira and   
                      B. Maffeo   MS X$_\alpha$ method and
                                  transition-state procedure . . . . . . . 1127--1139
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number 6, December, 1981

          I. B. Bo\vzovi\'c and   
                J. Delhalle and   
               M. Damnjanovi\'c   A posteriori symmetry analysis of
                                  polymer electronic band structures . . . 1143--1163
 Sankar PrasadBhattacharyya and   
             Debashis Mukherjee   A hybrid technique of orthonormality
                                  constrained orbital optimization in SCF
                                  calculations . . . . . . . . . . . . . . 1165--1177
              A. V. Luzanov and   
                   G. E. Whyman   Structure and spin-purity conditions for
                                  reduced density matrices of arbitrary
                                  order  . . . . . . . . . . . . . . . . . 1179--1199
      Per--olov Löwdin and   
         Jean--Louis Calais and   
            Jacques M. Calazans   Simple derivation of conditions for
                                  instability in the Hartree--Fock and
                                  projected Hartree--Fock schemes  . . . . 1201--1215
               Herbert W. Jones   Computer-generated formulas for
                                  two-center Coulomb integrals over
                                  Slater-type orbitals . . . . . . . . . . 1217--1224
              T. \vSolmajer and   
                  D. Kocjan and   
                     D. Had\vzi   Catecholamine interaction with anionic
                                  sites---A model study  . . . . . . . . . 1225--1231
                    W. Witschel   Ordered products of exponential
                                  operators by similarity transformations  1233--1241
                  Paul Westhaus   Connections between perturbation theory
                                  and the unitary transformation methods
                                  of deriving effective Hamiltonians . . . 1243--1253
             K. Balasubramanian   Symmetry simplifications of space types
                                  in configuration interaction induced by
                                  orbital degeneracy . . . . . . . . . . . 1255--1271
            Kamal Bhattacharyya   Variants of Rayleigh--Schrödinger
                                  perturbation theory---a new look . . . . 1273--1284
         A. Bruceñta and   
               P. Vermeulin and   
                P. Archirel and   
                    G. Berthier   Exponential transformation of molecular
                                  orbitals. II. General formulation for
                                  UHF calculations and application to
                                  diatomics and molecular fragments  . . . 1285--1300
          Hiroshi Nakatsuji and   
                 Kimihiko Hirao   Cluster expansion of the wave function.
                                  Electron correlations in singlet and
                                  triplet excited states, ionized states,
                                  and electron attached states by SAC and
                                  SAC--CI theories . . . . . . . . . . . . 1301--1313
           Anjuli S. Bamzai and   
                      B. M. Deb   Internal stresses and chemical binding
                                  in the H molecule  . . . . . . . . . . . 1315--1329
              Seven Larsson and   
          Olle Mårtensson   Book Review: \booktitleCatalysis in
                                  chemistry and biochemistry. Theory and
                                  experiment. Jerusalem symposia on
                                  quantum chemistry and biochemistry. Vol.
                                  12. Edited by B. Pullman. Reidel,
                                  Dordrecht, 1979. Price (cloth): \$85.00.
                                  ISBN 90-277-1039-2}  . . . . . . . . . . 1331--1331
              Jean-Louis Calais   Book Review: \booktitleChimie quantique
                                  structural et éléments de spectroscopie
                                  théorique. By A. Julg. Office des
                                  publications universitaires, Alger, 1978 1331--1332
             Jeans-Louis Calais   Book Review: \booktitleQuantum Theory of
                                  Polymers. Edited by J.-M. André, J.
                                  Delhalle, and J. Ladik. NATO advanced
                                  study Institutes series C, Volume 39.
                                  Reidle, Dordrecht and Boston, 1978 . . . 1332--1332
              Jean-Louis Calais   Book Review: \booktitleElectrons and
                                  Phonons in Layered Crystal Structures.
                                  Edited by T. J. Wietling and M.
                                  Schluter. Physics and Chemistry of
                                  Materials with Layered Structures,
                                  Volume 3 D. Reidel, Dordrecht and
                                  Boston, 1979 . . . . . . . . . . . . . . 1332--1333
                  Hans Siegbahn   Book Review: \booktitleReactive
                                  Intermediates in the Gas Phase,
                                  Generation and Monitoring. Edited by D.
                                  W. Setser. Academic, New York, 1979  . . 1333--1334
                Olle Martensson   Book Review: \booktitleCarcinogenesis:
                                  Fundamental Mechanisms and Environmental
                                  Effects. Edited by B. Pullman, P. O. P.
                                  Ts'o, and H. Gelboin. The Jerusalem
                                  Symposia on Quantum Chemistry and
                                  Biochemistry. Vol. 13. Reidel,
                                  Dordrecht, 1980. ISBN 90-277-1171-2  . . 1334--1334
                 Piotr Froelich   Book Review: \booktitleAb Initio
                                  Calculations --- Methods and
                                  Applications in Chemistry. By Petr
                                  \vCársky and Miroslav Urban. Lecture
                                  Notes in Chemistry No. 16.
                                  Springer-Verlag, Berlin, 1980. ISBN
                                  3-540-10005-9  . . . . . . . . . . . . . 1334--1335
                      Anonymous   Announcement . . . . . . . . . . . . . . 1337--1337
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 20, Number S8, March 5--7, 1981

                Tetsuro Oie and   
         Gerald M. Maggiora and   
    Ralph E. Christoffersen and   
               David J. Duchamp   Development of a flexible intra- and
                                  intermolecular empirical potential
                                  function for large molecular systems . . 1--47
                    P. Graf and   
                   E. L. Mehler   Evaluation of small Gaussian basis sets
                                  for ab-initio calculations on
                                  biologically active molecules  . . . . . 49--61
                    P. Graf and   
                   E. L. Mehler   Direct determination of improved
                                  contraction coefficients by a
                                  least-squares approach . . . . . . . . . 63--71
                A. M. Sapse and   
              C. S. Russell and   
                      G. Snyder   Self-consistent field calculations on
                                  2-aminomethyl-3-carboxymethyl pyrrole, a
                                  substrate analog of PBG deaminase
                                  evidence of intramolecular hydrogen
                                  bonding  . . . . . . . . . . . . . . . . 73--80
       Patricia R. Laurence and   
                  Colin Thomson   Ab-initio calculations of charge
                                  transfer interactions involving ascorbic
                                  acid and its metabolites . . . . . . . . 81--93
              Gilda H. Loew and   
             Michael T. Poulsen   Quantum chemical studies of aflatoxins:
                                  Metabolism and carcinogenic activity . . 95--107
                   N. Gresh and   
               C. Etchebest and   
         O. de la Luz Rojas and   
                     A. Pullman   A theoretical study of the selective
                                  alkali and alkaline-earth cation binding
                                  properties of valinomycin  . . . . . . . 109--116
                  R. Ramani and   
                Russell J. Boyd   Ab-initio molecular orbital study of the
                                  cis/trans conformations of the peptide
                                  bond . . . . . . . . . . . . . . . . . . 117--127
           C. L. Chatterjee and   
                     Anil Saran   Molecular orbital studies on nucleoside
                                  antibiotics V. Conformation of
                                  pyrazofurins . . . . . . . . . . . . . . 129--138
                   H. Broch and   
                  D. Cabrol and   
                   D. Vasilescu   Implications of aminoacyladenylate
                                  conformations in the prebiotic
                                  polypeptide synthesis  . . . . . . . . . 139--148
               A. H. Lowrey and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Molecular calculations with the
                                  nonempirical ab-initio MODPOT /VRDDO
                                  /MERGE procedures. XIV.
                                  2,6-dimethyl-N-nitroso morpholine and
                                  its $\alpha$-OH isomers: Conformations
                                  and electrostatic molecular potential
                                  contour maps . . . . . . . . . . . . . . 149--160
        Krystyna Zakrzewska and   
             Richard Lavery and   
                Bernard Pullman   The electrostatic potential of a model
                                  phospholipid monolayer . . . . . . . . . 161--170
             Richard Lavery and   
              Sylvie Corbin and   
                Alberte Pullman   The electrostatic molecular potential of
                                  tRNA$^{Phe}$. V. The influence of
                                  counterion binding on the potential and
                                  the steric accessibility . . . . . . . . 171--183
                  Paul G. Mezey   Manifold theory of multidimensional
                                  potential surfaces . . . . . . . . . . . 185--196
               Fu Xiao-Yuan and   
                     Su Shu-Jun   Calculation of energies of protonation
                                  and tautomerization of methyl histamines
                                  and their relationship with pK$_a$
                                  values and biological activities . . . . 197--200
           B. Vernon Cheney and   
               Dominic A. Zichi   Effects of N-protonation on the
                                  electronic structure of morphine and
                                  naloxone . . . . . . . . . . . . . . . . 201--219
                 Steve Scheiner   Proton transfers in hydrogen-bonded
                                  systems V. Analysis of electronic
                                  redistributions in (N$_2$H$_7$)$^+$  . . 221--229
              G. A. Jeffrey and   
                 H. Maluszynska   Hydrogen-bonding geometry and patterns
                                  in carbohydrates and amino acids . . . . 231--239
        Shunsuke Meshitsuka and   
              Gary M. Smith and   
              Albert S. Mildvan   Proton NMR studies of the histidine
                                  residues and of bound ATP on rabbit
                                  muscle pyruvate kinase . . . . . . . . . 241--245
               Raj K. Gupta and   
             Jeffrey L. Benovic   NMR probes of the spatial arrangement of
                                  substrates at the active site of
                                  creatine kinase  . . . . . . . . . . . . 247--256
         Robert P. Sheridan and   
                   Raj K. Gupta   $^1$H nuclear relaxation study of the
                                  aniline-binding site in human hemoglobin 257--264
           Peter R. C. Gascoyne   An electron spin resonance investigation
                                  of amine models for the
                                  protein--methylglyoxal interaction . . . 265--270
                L. L. van Zandt   Damping of DNA vibration modes by
                                  viscous solvents . . . . . . . . . . . . 271--276
          Belinda J. Wagner and   
          Chanchal K. Mitra and   
             Ramaswamy H. Sarma   Structure of DNA oligonucleotides  . . . 277--285
           M. Sundaralingam and   
                     E. Westhof   Structural motifs of the nucleotidyl
                                  unit and the handedness of
                                  polynucleotide helices . . . . . . . . . 287--306
               Stephen Bone and   
                 Joyce Eden and   
                  Ronald Pethig   Electrical properties of proteins as a
                                  function of hydration and NaCl content   307--316
             H. Stanley Bennett   Muscle contraction and enzymatic action:
                                  Challenges to quantum chemistry  . . . . 317--329
         Robert P. Sheridan and   
                   Raj K. Gupta   Spectroscopic studies of
                                  neocarzinostatin and its chromophore: UV
                                  inactivation and mercaptan activation    331--346
            G. Biczó and   
                    I. Lukovits   Hunting of strange electronic states and
                                  structures in solids and biopolymers . . 347--357
          Victor I. Danilov and   
Józef S. Kwiatkowski and   
              Bogdan Lesyng and   
               Valery I. Poltev   Effect of water on the tautomeric
                                  equilibrium of 2-oxopyridine. A Monte
                                  Carlo simulation study . . . . . . . . . 359--364
               Richard D. Moore   The insulin transduction system: A
                                  biophysical model for mitogenesis  . . . 365--371
         Patricia H. Reggio and   
            Harel Weinstein and   
                Roman Osman and   
                     Sid Topiol   Molecular determinants for binding of
                                  methylenedioxytryptamines at 5-HT/LSD
                                  receptors  . . . . . . . . . . . . . . . 373--384
                 D. W. Urry and   
        C. M. Venkatachalam and   
               K. U. Prasad and   
              R. J. Bradley and   
        G. Parenti-Castelli and   
                       G. Lenaz   Conduction processes of the gramicidin
                                  channel  . . . . . . . . . . . . . . . . 385--399
            Paul G. Seybold and   
           Richard Vestewig and   
               John D. Scribner   Relationships between carcinogenicity,
                                  mutagenicity, and theoretical reactivity
                                  indices for polycyclic aromatic
                                  hydrocarbons . . . . . . . . . . . . . . 401--408
           Masayuki Shibata and   
       Thomas Kieber-Emmons and   
              Shibani Dutta and   
                    Robert Rein   A comparative analysis of the stability
                                  of the chymotrypsin charge triad . . . . 409--417
               Joyce J. Kaufman   Strategy for computer-generated
                                  theoretical and quantum chemical
                                  prediction of toxicity and toxicology
                                  (and pharmacology in general)  . . . . . 419--439
                  Sidney W. Fox   Origins of the protein synthesis cycle   441--454
              G. L. Findley and   
                  S. P. McGlynn   Geometry and evolution . . . . . . . . . 455--461
                      M. Randic   Graph theoretical characterization of
                                  the dendritic fields . . . . . . . . . . 463--479
                      Anonymous   Abstracts  . . . . . . . . . . . . . . . 481--482
                      Anonymous   Introduction . . . . . . . . . . . . . . vii--vii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 20, Number S15, March 8--14, 1981

               E. Bright Wilson   John Hasbrouck Van Vleck (1899--1980)    1--3
                      Anonymous   Bernd T. Matthias  . . . . . . . . . . . 5--19
        Maurice G. Sheppard and   
                  Karl F. Freed   Third-order quasidegenerate many-body
                                  perturbation theory calculations for
                                  valence state correlation energies of
                                  the nitrogen and oxygen atoms and their
                                  ions . . . . . . . . . . . . . . . . . . 21--31
             Hideo Fukutome and   
            Katsufumi Hashimoto   Characterization of the two-body
                                  correlation structures in a molecular
                                  many-electron wave function  . . . . . . 33--59
            J. \vC\^\i\vzek and   
                  R. Pauncz and   
                   E. R. Vrscay   The use of the concept of quasispin for
                                  the study of physical and chemical
                                  properties of alternant conjugated
                                  hydrocarbons . . . . . . . . . . . . . . 61--62
               Gregory Born and   
                 Isaiah Shavitt   A unitary group formulation of
                                  open-shell electron propagator theory    63--63
             Ernest R. Davidson   Qualitatively significant effects of
                                  electron correlation . . . . . . . . . . 65--68
              Juergen Hinze and   
                 Fak. F. Chemie   Developments in the calculation of
                                  electronic wavefunctions for molecules:
                                  MCSCF, CI, and numerical SCF for
                                  molecules  . . . . . . . . . . . . . . . 69--90
               Hans Lischka and   
                Ron Shepard and   
          Franklin B. Brown and   
                 Isaiah Shavitt   New implementation of the graphical
                                  unitary group approach for
                                  multireference direct configuration
                                  interaction calculations . . . . . . . . 91--100
                   Ruben Pauncz   Studies in the configuration interaction
                                  method. I. Combinatorial aspects of the
                                  downward-Robb algorithm  . . . . . . . . 101--111
                J. V. Ortiz and   
               Brian Weiner and   
                Yngve Öhrn   The AGP wavefunction and its relation to
                                  other descriptions of electronic
                                  structure  . . . . . . . . . . . . . . . 113--128
           Richard L. Lozes and   
               Brian Weiner and   
                Yngve Öhrn   Invariance transformations and AGP
                                  optimization . . . . . . . . . . . . . . 129--131
            Erland Sangfelt and   
          Osvaldo Goscinski and   
               Nils Elander and   
                    Henry Kurtz   An analysis of the AGP and projected AGP
                                  wavefunctions  . . . . . . . . . . . . . 133--141
             Henry A. Kurtz and   
               Nils Elander and   
          Osvaldo Goscinski and   
                Erland Sangfelt   On the energy optimization of the AGP
                                  wavefunction. The ground state of the Be
                                  atom . . . . . . . . . . . . . . . . . . 143--149
            Danny L. Yeager and   
                Jeppe Olsen and   
          Poul Jòrgensen   The evaluation of MCRPA (MCTDHF)
                                  electronic excitation energies,
                                  oscillator strengths, and
                                  polarizabilities: Application to O$_2$   151--162
                   F. A. Matsen   Particle-hole Gel'fand states and
                                  quasidegenerate perturbation theory  . . 163--175
                 Keith Mcdowell   Assessing the quality of a wavefunction
                                  using quantum Monte Carlo  . . . . . . . 177--181
         Leighton E. Mckeen and   
              Everett G. Larson   Symmetry-decomposed reduced transition
                                  operators for degenerate atomic states
                                  --- Their generation and their utility   183--188
              L. A. Curtiss and   
                   D. J. Frurip   Ab initio molecular orbital calculations
                                  on hydrogen bonding in binary
                                  water-alcohol mixtures:
                                  (CH$_3$OH)$_2$(H$_2$O), (CH$_3$OH)
                                  (H$_2$O)$_2$, and
                                  (CF$_3$CH$_2$OH)(H$_2$O) . . . . . . . . 189--197
           Joyce J. Kaufman and   
            P. C. Hariharan and   
              Herbert E. Popkie   Additional new computational strategies
                                  for ab initio calculations on large
                                  molecules  . . . . . . . . . . . . . . . 199--201
             Frank L. Tobin and   
            P. C. Hariharan and   
           Joyce J. Kaufman and   
              Richard S. Miller   Ab initio MODPOT/VRDDO/MERGE
                                  calculations on energetic compounds. I.
                                  Mechanism of initiation of cationic
                                  polymerization from electrostatic
                                  molecular potential contour maps . . . . 203--216
                J. Delhalle and   
                J. M. Andre and   
                   L. Piela and   
               L. Z. Stolarczyk   Potential use of the unit cell arbitrary
                                  concept to evaluate long-range
                                  interactions in quantum mechanical
                                  studies of model polymers  . . . . . . . 217--217
          D. P. Vercauteren and   
              J. G. Fripiat and   
             J. M. André   Symmetry dilemmas in oxocarbons  . . . . 219--224
          Massimo Simonetta and   
             Mario Raimondi and   
         Gian Franco Tantardini   New problems for ab-initio valence bond
                                  theory . . . . . . . . . . . . . . . . . 225--229
        J. L. Brédas and   
               R. R. Chance and   
             R. H. Baughman and   
                      R. Silbey   Nonempirical studies of the electronic
                                  properties of highly conducting polymers 231--241
               A. J. Heeger and   
               A. G. Macdiarmid   Semiconducting and metallic polymers:
                                  From quantum chemistry to new technology 243--249
            L. S. Cederbaum and   
             H. Köppel and   
                      W. Domcke   Multimode vibronic coupling effects in
                                  molecules  . . . . . . . . . . . . . . . 251--267
                J. A. Pople and   
             H. B. Schlegel and   
                R. Krishnan and   
              D. J. Defrees and   
              J. S. Binkley and   
               M. J. Frisch and   
            R. A. Whiteside and   
                 R. F. Hout and   
                    W. J. Hehre   Molecular orbital studies of vibrational
                                  frequencies  . . . . . . . . . . . . . . 269--278
                  Paul G. Mezey   The isoelectronic and isoprotonic energy
                                  hypersurface and the topology of the
                                  nuclear charge space . . . . . . . . . . 279--285
               Herbert W. Jones   Computer-generated formulas for hybrid
                                  integrals over Slater-type orbitals  . . 287--291
                 Yuan-Sun Kiang   Partition technique and molecular graph
                                  theory . . . . . . . . . . . . . . . . . 293--304
             Chia-Chung Sun and   
                 Bei-Foo Li and   
                   Au-Chin Tang   Lie algebra and molecular shell model.
                                  II . . . . . . . . . . . . . . . . . . . 305--320
                   Shoon K. Kim   A general theory of matrix
                                  transformation and its application to
                                  quantum mechanical problems  . . . . . . 321--329
              Kenneth D. Jordan   Recent developments in electron-molecule
                                  scattering . . . . . . . . . . . . . . . 331--340
           Steven M. Valone and   
       Devarajan Thirumalai and   
              Donald G. Truhlar   Dispersion-equation approach to
                                  obtaining complex optical potentials for
                                  electron scattering  . . . . . . . . . . 341--353
           C. A. Nicolaides and   
                Y. Komninos and   
                  Th. Mercouris   Theory and calculation of resonances
                                  using complex coordinates  . . . . . . . 355--367
                  N. O. Folland   Dynamical derivation of microscopic
                                  stress tensors . . . . . . . . . . . . . 369--379
          J. Robert Buchler and   
                Manuel Barranco   Phase-coexistence in partially
                                  degenerate nuclear matter  . . . . . . . 381--384
              Chin Chui Tai and   
                Geoffrey Hunter   An exact one-electron model of atomic
                                  structure: The helium atom ground state  385--385
                  P. Csavinszky   Introduction of the shell structure with
                                  gradient expansion corrections into the
                                  Thomas--Fermi--Dirac energy density
                                  functional for neutral atoms . . . . . . 387--391
            Ajit J. Thakkar and   
                 Nancy J. Moore   Electronic extracule densities . . . . . 393--400
       José R. Leite and   
           Adalberto Fazzio and   
           Marco A. P. Lima and   
                 A. M. Dias and   
                Abel Rosato and   
                       E. Segre   The variational cellular method for
                                  quantum mechanical applications:
                                  Calculations of the ground and excited
                                  states of F$_2$ and Ne$_2$ molecules . . 401--408
             Robert A. Donnelly   An approximate density matrix energy
                                  functional . . . . . . . . . . . . . . . 409--417
                  B. D. El-Issa   Green's functions in multiple scattering
                                  theory . . . . . . . . . . . . . . . . . 419--428
              Miguel Castro and   
               Jaime Keller and   
                   Pilar Mareca   Bonding in the MO$_2$ transition-metal
                                  diatomic molecule  . . . . . . . . . . . 429--435
           Joel N. Schulman and   
                    John D. Dow   On the theory of the KVV Auger spectrum
                                  of Li  . . . . . . . . . . . . . . . . . 437--443
             Masaru Tsukada and   
              Toshiharu Hoshino   Electronic structure of vacancy and
                                  chemisorptive bond on Si(111) surface by
                                  the DV--X$\alpha$ cluster calculation    445--455
         Luiz M. Brescansin and   
                      A. Fazzio   MS--X$\alpha$: Treatment for native
                                  defects in GaSb  . . . . . . . . . . . . 457--457
               N. E. Brener and   
                  J. L. Fry and   
                  R. A. Johnson   Matrix elements in the analytic
                                  tetrahedron method . . . . . . . . . . . 459--468
             Otto F. Sankey and   
            Roland E. Allen and   
                    John D. Dow   Effects of the environment on Frenkel
                                  core-exciton energies  . . . . . . . . . 469--476
                 John Avery and   
     Per-Johan Òrmen and   
                  Donald Mullen   Transferable integrals in a deformation
                                  density approach to crystal orbital
                                  calculations. VII. Crystal field theory
                                  using measured densities and potentials  477--486
                  A. Barry Kunz   Properties of narrow band insulators . . 487--498
             P. C. Pattnaik and   
                  J. L. Fry and   
               N. E. Brener and   
                    G. Fletcher   Use of ATM in evaluating spin-density    499--505
             P. Kuivalainen and   
               J. Sinkkonen and   
                       T. Stubb   Magnetic polarons in magnetic
                                  semiconductors . . . . . . . . . . . . . 507--519
                 Donald R. Beck   On the incorporation of local
                                  correlation effects into ionic solids    521--538
                    G. Fletcher   High-temperature superconductivity in
                                  CdS: A theoretical investigation . . . . 539--544
                   W. A. Little   Criteria for the design of an excitonic
                                  superconductor . . . . . . . . . . . . . 545--554
                A. B. Rives and   
                    F. Weinhold   Natural hybrid orbitals: ab initio SCF
                                  and CI results for CO and NiCO . . . . . 555--555
                      Anonymous   Subsymposium on scattering by many-body
                                  systems and related computational
                                  methods  . . . . . . . . . . . . . . . . 557--557
                 Jan Linderberg   Multiple surface molecular motion: A
                                  $t$-matrix approach  . . . . . . . . . . 559--581
              David Wardlaw and   
                    Paul Brumer   State densities and time delay in
                                  molecular collisions . . . . . . . . . . 583--594
        Roman F. Nalewajski and   
                Roman Pastewski   Normalized kinetic field potentials for
                                  the atom-diatom reactions. Testing the
                                  collinear surfaces . . . . . . . . . . . 595--610
                H. Elgersma and   
                   G. C. Schatz   A quasiclassical trajectory study of
                                  mode specific reaction rate enhancements
                                  in H $+$ H$_2$O (v$_1$ v$_2$ v$_3$)
                                  $\rightarrow$ OH $+$ H$_2$ . . . . . . . 611--619
              Kenichi Fukui and   
          Akitomo Tachibana and   
               Koichi Yamashita   Toward chemodynamics . . . . . . . . . . 621--632
                  Kenichi Fukui   Variational principles in a chemical
                                  reaction . . . . . . . . . . . . . . . . 633--642
                 David A. Micha   Cumulant expansion of time-correlation
                                  functions for collisional energy
                                  transfer . . . . . . . . . . . . . . . . 643--652
         Eduardo Vilallonga and   
                 David A. Micha   Time-correlation function approach to
                                  molecular anharmonicity in hyperthermal
                                  atom-molecule collisions . . . . . . . . 653--661
             J. I. Casaubon and   
           R. D. Piacentini and   
                       A. Salin   Molecular treatment of atomic collisions
                                  in the keV/amu energy range: Application
                                  to the Li$^{3+}$\bondH system  . . . . . 663--670
                    C. Bottcher   Numerical solution of the time-dependent
                                  Schrödinger equation with Coulomb
                                  interactions . . . . . . . . . . . . . . 671--682
                  H. J. Kreuzer   Kinetic equations for physisorption  . . 683--694
                Ch. Obcemea and   
                P. Froelich and   
             E. J. Brändas   Generalized virial relations and the
                                  theory of subdynamics  . . . . . . . . . 695--702
         Vladimir Z. Kresin and   
         William A. Lester, Jr.   A new adiabatic approach to the
                                  photodissociation of polyatomic
                                  molecules  . . . . . . . . . . . . . . . 703--714
                 M. R. Flannery   Ion-ion recombination in dilute and
                                  dense plasmas  . . . . . . . . . . . . . 715--727
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 21, Number 1, January, 1982

       Per-Olov Löwdin and   
                Yngve Öhrn   Introduction . . . . . . . . . . . . . . 1--2
                    Barry Simon   Large orders and summability of
                                  eigenvalue perturbation theory: a
                                  mathematical overview  . . . . . . . . . 3--25
Ji\vrí \vCí\vzek and   
               Edward R. Vrscay   Large order perturbation theory in the
                                  context of atomic and molecular
                                  physics---interdisciplinary aspects  . . 27--68
           Per-Olov Löwdin   Partitioning technique, perturbation
                                  theory, and rational approximations  . . 69--92
                 Carl M. Bender   Perturbation theory in large order for
                                  some elementary systems  . . . . . . . . 93--104
                    Tai Tsun Wu   Large-Order perturbation theory  . . . . 105--118
                    J. E. Avron   Bender--Wu formulas and classical
                                  trajectories: Higher dimensions and
                                  degeneracies . . . . . . . . . . . . . . 119--124
          Harris J. Silverstone   Unified derivation of the perturbation
                                  series for the real and imaginary parts
                                  of the energy of hydrogen in the stark
                                  effect and of the negatively anharmonic
                                  oscillator . . . . . . . . . . . . . . . 125--131
           William P. Reinhardt   Padé summations for the real and
                                  imaginary parts of atomic stark
                                  eigenvalues  . . . . . . . . . . . . . . 133--146
           Alain Pellegatti and   
Ji\vrí \vCí\vzek and   
                   Josef Paldus   Numerical estimates of the convergence
                                  of the Rayleigh--Schrödinger perturbation
                                  expansions for the energy levels of
                                  various models of the benzene molecule   147--151
                B. G. Adams and   
        J. \vCí\vzek and   
                      J. Paldus   Representation theory of so (4,2) for
                                  the perturbation treatment of
                                  hydrogenic-type Hamiltonians by
                                  algebraic methods  . . . . . . . . . . . 153--171
                    N. N. Khuri   Failure of strong asymptotic conditions
                                  in four-dimensional field theories . . . 173--177
                       C. K. Au   Perturbation theory via the Ricatti
                                  equation . . . . . . . . . . . . . . . . 179--190
                 R. Damburg and   
                      R. Propin   Double wells . . . . . . . . . . . . . . 191--193
                      S. Graffi   Meaning of the perturbation theory for a
                                  class of multiple-well anharmonic
                                  oscillators  . . . . . . . . . . . . . . 195--197
            Evans M. Harrell II   Estimating tunneling phenomena . . . . . 199--207
                      Anonymous   Workshop on perturbation theory at large
                                  order: List of participants  . . . . . . 209--211
       Per-Olov Löwdin and   
          Jean-Louis Calais and   
              Osvaldo Goscinski   Preface  . . . . . . . . . . . . . . . . 215--215
                    M. R. Hayns   Relevance of the techniques of quantum
                                  chemistry in materials science and
                                  related areas  . . . . . . . . . . . . . 217--229
              Jean-Louis Calais   Is quantum chemistry concerned with
                                  materials science? . . . . . . . . . . . 231--237
          Lawrence J. Dunne and   
                     Leon Combs   Towards a molecular theory of phase
                                  transitions in fatty acid monolayers . . 239--250
   P. Corrêa De Mello and   
             M. Hehenberger and   
                  M. C. Zernert   Converging SCF calculations on excited
                                  states . . . . . . . . . . . . . . . . . 251--258
      Erkki J. Brändas and   
              Leon L. Combs and   
              Nestor S. Correia   Size consistency corrections for
                                  configurational interaction calculations 259--267
              Osvaldo Goscinski   Some properties of reduced density
                                  matrices, correlated and uncorrelated,
                                  for pure and mixed states  . . . . . . . 269--273
           Per-Olov Löwdin   On the axioms of quantum theory
                                  formulated as a trace algebra  . . . . . 275--353
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 21, Number 2, February, 1982

       Per-Olov Löwdin and   
          Jean-Louis Calais and   
              Osvaldo Goscinski   Density functional theory  . . . . . . . 357--357
                  Joseph Oriade   Electronic structure of beryllium  . . . 359--367
               Brian Weiner and   
              Osvaldo Goscinski   Superoperator approach to propagator
                                  approximations . . . . . . . . . . . . . 369--398
              Yu. B. Malykhanov   Variational-Perturbation theory in the
                                  LCAO-MO method for closed-shell
                                  molecules  . . . . . . . . . . . . . . . 399--410
             K. Balasubramanian   Symmetry groups of chemical graphs . . . 411--418
           Alfredo M. Simas and   
             Art J. Thakkar and   
           Vedene H. Smith, Jr.   Momentum space properties of various
                                  orbital basis sets used in quantum
                                  chemical calculations  . . . . . . . . . 419--429
               Anne Skancke and   
                  Colin Thomson   Ab initio calculations of the electronic
                                  structures of Dimethylnitrosamine (DMN)
                                  and its Metabolite
                                  Hydroxydimethylnitrosamine (HDMN): a
                                  possible intermediate in carcinogenesis
                                  by DMN . . . . . . . . . . . . . . . . . 431--443
               B. Vernon Cheney   Structural factors affecting aryl
                                  hydrocarbon hydroxylase induction by
                                  dibenzo-p-dioxins and dibenzofurans  . . 445--463
               Jiri Müller   Configuration interaction calculations
                                  of the valence and the inner valence
                                  levels of the CS molecule  . . . . . . . 465--473
            Yorihiko Sasaki and   
           Shigehiro Konaka and   
               Takao Iijima and   
                   Masao Kimura   Small-angle electron scattering and
                                  electron density in carbon dioxide . . . 475--485
               G. Wesenberg and   
                    F. Weinhold   Coupling of internal rotations in
                                  propanelike molecules  . . . . . . . . . 487--509
                    M. Levy and   
                   J. P. Perdew   In defense of the Hohenberg--Kohn
                                  theorem and density functional theory    511--513
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 21, Number 3, March, 1982

                 John Avery and   
     Per-Johan Òrmen and   
                Ibha Chatterjee   Transferable integrals in a deformation
                                  density approach to crystal
                                  calculations. I. Crystal harmonics and
                                  their properties . . . . . . . . . . . . 515--542
         Toshitaka Terasaka and   
             Kazuyoshi Sakamoto   Note on calculations by hypervirial
                                  relations and sufficient conditions for
                                  these relations: Box potential and
                                  harmonic oscillator models . . . . . . . 543--556
                   M. Trsic and   
                  W. G. Laidlaw   Ab initio Hartree--Fock--Slater
                                  calculation of Tetrathiafulvalene (TTF)
                                  and the TTF$^{1+}$ and TTF$^{2+}$ ions   557--563
         Lawrence C. Snyder and   
         Zelda R. Wasserman and   
             Jules W. Moskowitz   Stability and bonding of disilyne and
                                  its isomers: a generalized valence
                                  bond-effective potential study . . . . . 565--579
             K. Balasubramanian   Spectra of chemical trees  . . . . . . . 581--590
                      B. Weiner   General linear group approach to
                                  bivariational problems . . . . . . . . . 591--610
                Hidekazu Hamano   Variational solutions of a first-order
                                  perturbation equation  . . . . . . . . . 611--616
                  Paul Westhaus   Connections between perturbation theory
                                  and the Van Vleck transformation:
                                  Illustrative calculations on the
                                  perturbed harmonic oscillator  . . . . . 617--632
       Stanislav Biskupi\vc and   
    Vladimír Kvasni\vcka   Construction of an effective Hamiltonian
                                  for open-shell molecular systems . . . . 633--645
             Milan Randi\'c and   
             Vladimir Katovi\'c   Symmetry properties of chemical graphs.
                                  IV. Rearrangement of
                                  tetragonal-pyramidal complexes . . . . . 647--663
                   B. R. De and   
           S. Bhattacharjee and   
               A. B. Sannigrahi   CNDO/2 and INDO studies of structure and
                                  relative stability of a series of
                                  H\,AB--H\,BA systems of mixed first- and
                                  second-row composition . . . . . . . . . 665--669
Francisco M. Fernández and   
              Eduardo A. Castro   Trivial off-diagonal Hellmann--Feynman
                                  formulas . . . . . . . . . . . . . . . . 671--672
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 21, Number 4, April, 1982

    Francisco M. Fer\'nndez and   
              Eduardo A. Castro   Hyperviral extension for energies of
                                  parameter-dependent systems  . . . . . . 673--676
                P. G. Mezey and   
                  G. Del Re and   
                    P. Otto and   
                   S. Suhai and   
                       J. Ladik   Charge transfer and induced polarization
                                  in model peptide--ion complexes  . . . . 677--697
             Raymond Daudel and   
         Raymond A. Poirier and   
              Imre G. Csizmadia   Uniform quality Gaussian basis sets for
                                  molecular calculations. V. Property
                                  optimization: a study on H$_2$O  . . . . 699--710
                R. Lochmann and   
                     Th. Weller   Calculation of periodic molecular
                                  systems with perturbed periodicity
                                  within the PCILO framework. I. Method    711--716
             Hanno Essén   Periodic table of the elements and the
                                  Thomas--Fermi atom . . . . . . . . . . . 717--726
           Zlatko Ba\vci\'c and   
                    Jack Simons   Complex coordinate rotation calculation
                                  of branching ratios  . . . . . . . . . . 727--739
Francisco M. Fernández and   
              Eduardo A. Castro   Virial theorem and boundary conditions
                                  for approximate wave functions . . . . . 741--751
              P. Malinowski and   
               A. C. Tanner and   
                  K. F. Lee and   
                      B. Linder   Calculation in $K$ space of integrals
                                  arising in the theory of van der Waals
                                  forces . . . . . . . . . . . . . . . . . 753--765
                      Anonymous   Announcement . . . . . . . . . . . . . . 767--768
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 21, Number 5, May, 1982

                Sherif El-Basil   Novel graph-theoretical approach to
                                  estimating the relative importance of
                                  individual Kekulé valence structures. I.
                                  Simple catacondensed systems . . . . . . 771--778
                Sherif El-Basil   Novel graph-theoretical approach to
                                  estimating the relative importance of
                                  individual Kekulé valence structures. II.
                                  Benzenoid systems having four to seven
                                  fused benzene rings:
                                  ``Pseudodegenerate'' states  . . . . . . 779--792
                Sherif El-Basil   Novel graph-theoretical approach to
                                  estimating the relative importance of
                                  individual Kekulé valence structures.
                                  III. Nonalternate and nonbenzenoid
                                  hydrocarbons . . . . . . . . . . . . . . 793--797
              R. A. Poirier and   
                  R. Daudel and   
                P. G. Mezey and   
                I. G. Csizmadia   Ab initio calculations on
                                  sulfur-containing compounds. I. Uniform
                                  quality basis sets for sulfur: Total
                                  energies and geometries of H$_2$S  . . . 799--811
        I. László   CNDO/2 calculations of relaxation and
                                  reconstruction of diamond and silicon
                                  [111] surfaces . . . . . . . . . . . . . 813--822
                R. J. Black and   
                  G. E. Stedman   Diagram approach to group algebraic
                                  methods  . . . . . . . . . . . . . . . . 823--831
                  P. Birner and   
                  H.-J. Hofmann   Critical examination of approximate LCAO
                                  MO methods. I. Reasons for the failure
                                  of the CNDO and INDO methods in
                                  theoretical conformational analysis of
                                  conjugated compounds . . . . . . . . . . 833--843
                      M. P. Das   Calculation of relaxed orbital binding
                                  energies in atoms: Zinc and cadmium  . . 845--849
    Sankar Prasad Bhattacharyya   Semiempirical molecular orbital
                                  calculations on octahedral aquo
                                  complexes of transition metal ions:
                                  $\sigma$-donor ability of water  . . . . 851--855
            Kamal Bhattacharyya   Feenberg scaling and higher-order
                                  invariants in Rayleigh--Schrödinger
                                  perturbation theory  . . . . . . . . . . 857--860
            Katsufumi Hashimoto   Charge and spin correlation structures
                                  of conjugated $\pi$ systems: Analysis of
                                  full CI wave functions of the PPP
                                  Hamiltonian  . . . . . . . . . . . . . . 861--874
    Francisco M. Fer\'nndez and   
              Eduardo A. Castro   Hypervirial analysis of enclosed quantum
                                  mechanical systems. IV. Further comments 875--884
           Hans H. Grelland and   
                Jan Almlöf   Reduced local energy as a criterion for
                                  the accuracy of approximate
                                  Hartree--Fock wave functions.
                                  Application to H$_2$O and CH$_4$ . . . . 885--897
                  P. Csavinszky   Theory of the electron distribution in
                                  compressed atoms at high temperatures    899--903
             Manas Banerjee and   
    Sankar Prasad Bhattacharyya   Scaled one-electron Hamiltonian model
                                  for open-shell LCAO--MO--SCF
                                  calculations: Comparison with the
                                  restricted open-shell method of Roothaan 905--915
                  R. S. Day and   
                       J. Ladik   Cluster CPA calculations for infinite
                                  and half--infinite chains and
                                  applications to coupled polymer chains   917--926
   Eduardo V. Ludeña and   
               Vladimiro Mujica   Virial fragments and the Hohenberg--Kohn
                                  functional . . . . . . . . . . . . . . . 927--935
              Robert J. Swenson   Comment on hypervirial relations for
                                  bounded systems  . . . . . . . . . . . . 937--938
            Trygve Ulf Helgaker   Simple derivation of the potential
                                  energy gradient for an arbitrary
                                  electronic wave function . . . . . . . . 939--940
                    Sten Lunell   Book Review: \booktitleUnderstanding
                                  physical chemistry. By Arthur W.
                                  Adamson, Benjamin/Cummings, 1980. Price:
                                  \$9.95}  . . . . . . . . . . . . . . . . 941--941
                      Anonymous   Announcements  . . . . . . . . . . . . . 943--943
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 21, Number 6, June, 1982

           P. G. Abdul-Ahad and   
                     G. A. Webb   Interpretation of the antitumour
                                  activity of some diacridines . . . . . . 945--965
           Leszek Z. Stolarczyk   Molecular tight-binding method. I.
                                  Many-electron method for hole bands of
                                  molecular crystals . . . . . . . . . . . 967--991
           Leszek Z. Stolarczyk   Molecular tight-binding method. II. One-
                                  and many-electron method for excess
                                  electron bands of molecular crystals . . 993--1001
                 V. Kvasni\vcka   Permutation-Group classification and
                                  description of the Feynman--Goldstone
                                  diagrams . . . . . . . . . . . . . . . . 1003--1017
             V. K. Fedyanin and   
              L. V. Yakushevich   Particlelike excitations in the
                                  polypeptide chain model  . . . . . . . . 1019--1028
       Ji\vrí Krechl and   
                   Josef Kuthan   Molecular orbital study on the active
                                  center of lactate dehydrogenase  . . . . 1029--1040
            Geoffrey Hunter and   
                  Chin Chiu Tai   Variational marginal amplitudes  . . . . 1041--1050
                   P. Jolly and   
                 K. V. Sane and   
               R. P. Saxena and   
               P. K. Srivastava   Some remarks on the use of rational
                                  functions as variational functions . . . 1051--1055
                   G. A. Gallup   Transformation of spin projected Slater
                                  determinants under orbital permutation   1057--1060
                    F. Smet and   
             A. Van Groenendael   Équation matricielle de Hartree--Fock
                                  permettant de déterminer la
                                  $n^{\mbox{\small i{\`e}me}}$ harmonique.
                                  (French) [Hartree--Fock matrix equation
                                  allowing determination of the $n$-th
                                  harmonic]  . . . . . . . . . . . . . . . 1061--1078
               Herbert W. Jones   Evaluation of two-center overlap and
                                  Coulomb integrals derived from
                                  Slater-type orbitals . . . . . . . . . . 1079--1089
               Klaus Gustav and   
                 Roland Colditz   Potential adaption: Use of polynomials
                                  as anharmonic oscillator potentials  . . 1091--1095
     Francisco M. Fernandez and   
              Eduardo A. Castro   Some comments about tensor virial
                                  theorem and linear transformations . . . 1097--1103
           P. G. Abdul-Ahad and   
                     G. A. Webb   Quantitative structure activity
                                  relationships for some antitumor
                                  platinum(II) complexes . . . . . . . . . 1105--1115
                 S. I. Easa and   
                   F. N. Yousif   Long-Range interaction coefficients
                                  between H, He$^+$, He, and Li$^+$  . . . 1117--1121
             Eugene S. Kryachko   Matrix analysis of $N$-representability
                                  necessary conditions . . . . . . . . . . 1123--1125
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 22, Number 1, July, 1982

          K. M. Karunakaran and   
        Ralph E. Christoffersen   Explicitly correlated configuration
                                  interaction studies using spherical
                                  Gaussians. I. Theoretical considerations 1--9
          K. M. Karunakaran and   
        Ralph E. Christoffersen   Explicitly correlated configuration
                                  interaction studies using spherical
                                  Gaussians. II. Exploratory studies on
                                  LiH  . . . . . . . . . . . . . . . . . . 11--21
             Hafez Kobeissi and   
                  Mahmoud Korek   Analytic expression of the rotation
                                  harmonics in the vibration--rotation
                                  wave function of a diatomic molecule . . 23--29
               Klaus Gustav and   
                 Roland Colditz   Vibronic coupling of electronic states.
                                  II. Mathematical description of the
                                  model  . . . . . . . . . . . . . . . . . 31--36
                    Nohad Gresh   Carcinogenicity of naphthylamines: a
                                  theoretical study of the stacking
                                  interaction of 1- and
                                  2-naphthylnitrenium ions with guanine,
                                  adenine, and the dinucleoside
                                  monophosphate
                                  cytidyl-(3$^\prime$-5$^\prime$)-guanosine  37--48
                   J. O. Oriade   Evaluation of positron annihilation in
                                  Beryllium  . . . . . . . . . . . . . . . 49--67
Julio Marañón and   
           Horacio Grinberg and   
        Norma Sbarbati Nudelman   Charge-transfer character of the
                                  intermolecular hydrogen bond in singlet
                                  and triplet excited electronic states of
                                  the adenine--thymine base pair . . . . . 69--72
              B. P. Chakraborty   Morse matrix elements: An asymptotic
                                  expansion treatment  . . . . . . . . . . 73--88
        A. Mondragón and   
                I. Ortega Blake   Proton transference in hydrogen bonded
                                  systems. I. Uracil tautomerism . . . . . 89--100
                  Paul G. Mezey   Level set topology of the nuclear charge
                                  space and the electronic energy
                                  functional . . . . . . . . . . . . . . . 101--114
              A. Toro Labbe and   
                     J. Maruani   Application of the theory of symmetry of
                                  nonrigid molecules to the calculation of
                                  the conformational dependences of the
                                  torsional potential and dipole moment of
                                  acetone-related molecules  . . . . . . . 115--125
                 S. Rettrup and   
                C. R. Sarma and   
                     J. P. Dahl   Molecular point group adaptation of
                                  spin--free configurations  . . . . . . . 127--148
              I. Ròeggen   Electron correlation described by
                                  extended geminal models: The EXGEM 2 and
                                  EXGEM 3 models . . . . . . . . . . . . . 149--168
                    P. Otto and   
                       J. Ladik   Intermolecular and intramolecular
                                  interactions calculated with ab initio
                                  perturbative configuration interaction
                                  method using strongly localized orbitals 169--182
               R. G. Wilson and   
                   C. S. Sharma   Studies in Löwdin's partitioning
                                  technique in quantum theory. II.
                                  Operators $T$ and $\Omega$ . . . . . . . 183--190
              Akitomo Tachibana   ``Stable'' quasistationary state: New
                                  solution of the time-dependent
                                  Schrödinger equation  . . . . . . . . . . 191--197
                   N. Gresh and   
                P. Claverie and   
                     A. Pullman   Computations of intermolecular
                                  interactions: Expansion of a
                                  charge-transfer energy contribution in
                                  the framework of an additive procedure.
                                  Applications to hydrogen-bonded systems  199--215
          Olle Mårtensson   Book Review: \booktitleApplications of
                                  photochemistry in probing biological
                                  targets. Edited by A. M. Tometsko and F.
                                  W. Richards, Ann. New York Academy of
                                  Sciences, New York, NY, 1980. Vol. 346.
                                  Price: \$88.00}  . . . . . . . . . . . . 217--217
                      Anonymous   Announcement . . . . . . . . . . . . . . 219--219
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 22, Number 2, August, 1982

                 R. D. Kent and   
                 M. Schlesinger   Two-body operator matrix elements for
                                  pure and mixed orbital configurations in
                                  the unitary group approach . . . . . . . 223--239
                   A. C. Hurley   Analysis of the covalent bond: One
                                  center floating functions for the
                                  hydrogen molecule ion  . . . . . . . . . 241--251
    Józef Lipi\'nski and   
            Jerzy Leszczy\'nski   Derivation of theoretical formulas for
                                  resonance integrals from Heisenberg
                                  equation of motion . . . . . . . . . . . 253--263
         Luci Martins Viana and   
                  Yuji Takahata   PCILO study of the conformation of
                                  20-oxopregnane hormones  . . . . . . . . 265--274
            Egon S. Nielsen and   
                    Jack Simons   Coordinate rotated TDHF excitation
                                  energies Li$^{-}$ $^1$S $\rightarrow$
                                  $^1$P  . . . . . . . . . . . . . . . . . 275--288
               Renato Colle and   
                Oriano Salvetti   Remarks on the use of the average
                                  occupation numbers in the SCF process
                                  for open shell systems . . . . . . . . . 289--292
                  Piotr Piecuch   Invariance properties of the multipole
                                  expansion  . . . . . . . . . . . . . . . 293--298
                   J. B. Moffat   Structures, stabilities, and energies of
                                  isomerization of $\alpha$-cyano and
                                  $\alpha$-isocyano carbanions . . . . . . 299--306
            Kamal Bhattacharyya   Generalized Euler transformation in
                                  extracting useful information from
                                  divergent (asymptotic) perturbation
                                  series and the construction of Padé
                                  approximants . . . . . . . . . . . . . . 307--330
                  J. Brocas and   
                        C. Rusu   Longuet-Higgins groups of XeF$_6$  . . . 331--350
               P. Karadakov and   
              O. Castaño   Instabilities of the symmetry-adapted
                                  Restricted-Hartree--Fock ground state in
                                  infinite polyenes. I. Singlet
                                  instabilities  . . . . . . . . . . . . . 351--365
          O. Castaño and   
                   P. Karadakov   Instabilities of the symmetry-adapted
                                  restricted-Hartree--Fock ground state in
                                  infinite polyenes. II. Nonsinglet
                                  instabilities  . . . . . . . . . . . . . 367--383
             K. Balasubramanian   Method for constructing isomerization
                                  reactions  . . . . . . . . . . . . . . . 385--395
            Katsufumi Hashimoto   Unrestricted-Hartree--Fock wave
                                  functions approximating low-lying
                                  covalent states of ring $\pi$ systems    397--414
Jr. R. Gáspár and   
        R. Gáspár   Ab initio molecular calculations with
                                  pseudopotentials: Calculations of
                                  double-zeta quality on ethylene,
                                  acetylene, and water . . . . . . . . . . 415--420
    R. Gáspár and   
   R. Gáspár, Jr.   Ab initio molecular calculations with
                                  pseudopotentials: Higher quality
                                  calculations on Li$_2$, LiH, and BeH$_2$ 421--427
                  E. Donati and   
               E. A. Castro and   
         F. M. Fernández   Calculation of total molecular energies
                                  from an approximate relation between SCF
                                  orbital, atomic electronic repulsion,
                                  and total SCF energies . . . . . . . . . 429--431
          Eduardo A. Castro and   
              Enrique J. Vasini   Omission in a comparative study of the
                                  structure and properties of ClF$_2$ and
                                  Cl$_3$ radicals by CNDO/2 and INDO
                                  methods  . . . . . . . . . . . . . . . . 433--434
                   B. R. De and   
               A. B. Sannigrahi   Electronic structure of triatomic
                                  interhalogens  . . . . . . . . . . . . . 435--440
             Danail Bonchev and   
       Alexandru T. Balaban and   
                 Milan Randi\'c   The graph center concept for polycyclic
                                  graphs . . . . . . . . . . . . . . . . . 441--441
               Hans Ågren   Book Review: \booktitleSpin--orbit
                                  coupling in molecules. By W. C.
                                  Richards, H. P. Trivedi, and D. L.
                                  Cooper Clarendon Press, Oxford, 1981 . . 443--443
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 22, Number 3, September, 1982

               Nils Elander and   
              Magnus Rittby and   
             Erkki Brändas   Dilated Weyl theory applied to a set of
                                  $N$-coupled singular second-order
                                  differential equations . . . . . . . . . 445--457
              Kizashi Yamaguchi   Orbital symmetry, orbital stability, and
                                  orbital pairing rules for organic
                                  reactions in the ground state  . . . . . 459--484
        L. N. Christophorov and   
              V. V. Gorbach and   
               V. N. Kharkyanen   Kinetic theory of bridge processes . . . 485--496
             John M. Cullen and   
              Michael C. Zerner   Localized bond model for molecular
                                  energy to fourth order in perturbation
                                  theory . . . . . . . . . . . . . . . . . 497--535
           Ricardo Ferreira and   
            Marcelo A. F. Gomes   Electronic aspects of enzymatic
                                  catalysis  . . . . . . . . . . . . . . . 537--545
                 A. Sawaryn and   
                    J. S. Yadav   Ab initio studies on the nonplanarity of
                                  a peptide unit: Calculations on model
                                  compounds  . . . . . . . . . . . . . . . 547--556
                    A. I. Panin   Method of recurrent construction of
                                  Löwdin spin-adapted wave functions. I.
                                  Addition and subtraction operators . . . 557--573
   G. Náray-Szabó   Electrostatic effect on catalytic rate
                                  enhancement in serine proteinases  . . . 575--582
          Murray F. Teitell and   
                J. Lawrence Fox   MO study of flavin reduction . . . . . . 583--594
                E. Clementi and   
                    G. Corongiu   B-DNA structural determination of Na$^+$
                                  counterions at different humidities,
                                  ionic concentrations, and temperatures   595--630
                D. Volkmann and   
               B. \.Zrawski and   
                    D. Heidrich   Theoretical investigation of the
                                  electrophilic attack. IX. Ab initio
                                  study of the C$_2$H$_4$$\cdot$HF
                                  molecular complex  . . . . . . . . . . . 631--637
        Theresa Julia Zielinski   STO-3G study of uracil, thymine,
                                  5-fluorouracil, 5-methoxyuracil, and
                                  their 4-hydroxytautomeric forms  . . . . 639--647
                A. M. Sapse and   
                  G. Snyder and   
              A. V. Santoro and   
                      L. Herzig   Self consistent field MO studies of the
                                  vinylguanidinium ion . . . . . . . . . . 649--655
             Eugene S. Kryachko   Classification of molecular symmetry by
                                  framework groups . . . . . . . . . . . . 657--659
             Eugene S. Kryachko   Homogeneity characteristic of molecular
                                  electronic energies  . . . . . . . . . . 661--662
             Julia G. Vassileva   The fourth international colloquium on
                                  physical and chemical information
                                  transfer in the regulation of
                                  reproduction and ageing  . . . . . . . . 663--663
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 22, Number 4, October, 1982

             Chia-Chung Sun and   
           Jing-Chang Zhang and   
              Guang-Zhu Jin and   
                    Wei-Guo Sun   Symmetry analysis of cycloadditions and
                                  electrocyclic reactions  . . . . . . . . 665--679
              Y. G. Smeyers and   
     A. Hernández-Laguna   Further calculations on the internal
                                  rotation spectrum of phenol  . . . . . . 681--690
                  P. Ruelle and   
                    C. Sandorfy   Electrostatic potential around
                                  halogenated anesthetics. Acidic
                                  hydrogen; chlorine vs. fluorine  . . . . 691--707
                Nohad Gresh and   
                Alberte Pullman   Theoretical study of the interaction of
                                  nonactin with Na$^+$, K$^+$, and NH  . . 709--716
                 John Avery and   
                    Zhen-Yi Wen   Angular integrations in $m$-dimensional
                                  spaces and hyperspherical harmonics  . . 717--738
          André Julg and   
                 Alain Allouche   Theoretical study of the adsorption of
                                  silver atoms on the (111) face of
                                  silicon  . . . . . . . . . . . . . . . . 739--752
Sankar Prasad Bhattacharyya and   
         Debashis Mukherjee and   
Debendra Madhab Bhattacharyya and   
                 Priyotosh Khan   Convergence behavior of some orbital
                                  optimization procedures  . . . . . . . . 753--759
          A. A. Ovchinnikov and   
            A. E. Belinskii and   
             I. A. Misurkin and   
               I. I. Ukrainskii   Peierls instability and vibrational
                                  spectra of polyacetylene . . . . . . . . 761--774
             Manas Banerjee and   
    Sankar Prasad Bhattacharyya   Molecular inversion in the $n$ $\pi$*
                                  states: a theoretical investigation of
                                  some model systems in a semiempirical
                                  molecular orbital framework  . . . . . . 775--782
            Wlodzislaw Duch and   
                Jacek Karwowski   Symmetric group graphical approach to
                                  the direct configuration interaction
                                  method . . . . . . . . . . . . . . . . . 783--824
                 G. F. Kventsel   Peierls- and Mott-type instabilities in
                                  one-dimensional chains---coexistence or
                                  contradiction  . . . . . . . . . . . . . 825--835
               Sven Larsson and   
               Richard Crossley   Calculation of the $^4$S $^4$P$^0$
                                  spectrum of lithiumlike ions by the
                                  Hylleraas method . . . . . . . . . . . . 837--849
            Katsufumi Hashimoto   Relation of the charge and spin
                                  correlation functions to the structures
                                  of $\pi$ electron wave functions in
                                  alternant hydrocarbons . . . . . . . . . 851--862
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 22, Number 5, November, 1982

               B. F. Minaev and   
          Z. M. Muldahmetov and   
            I. S. Irgibaeva and   
         T. O. Tlepbergenov and   
                  D. M. Kizhner   Quantum chemical calculation of
                                  phosphorescence microwave double
                                  resonance spectra  . . . . . . . . . . . 863--869
                S. K. Ghosh and   
                      B. M. Deb   Quantum fluid dynamics of many-electron
                                  systems in three-dimensional space . . . 871--888
               William L. Luken   Evaluation of the second-order reduced
                                  density matrix for correlated electronic
                                  wave functions . . . . . . . . . . . . . 889--902
                Milan Trsic and   
               Kim Wagstaff and   
             William G. Laidlaw   Electronic structure and bonding of the
                                  pentasulfur hexanitride (S$_5$N$_6$)
                                  molecule . . . . . . . . . . . . . . . . 903--910
       Leszek Z. Stolarczyk and   
                   Lucjan Piela   Direct calculation of lattice sums. A
                                  method to account for the crystal field
                                  effects  . . . . . . . . . . . . . . . . 911--927
     Peter R. Surján and   
Gábor Náray-Szabó and   
            István Mayer   Conformational analysis by bond orbitals
                                  with delocalization corrections:
                                  Rotation of the ser-195 side chain in
                                  $\alpha$-chymotrypsin  . . . . . . . . . 929--938
           Michael C. Böhm   Reorganization effects in the
                                  photoelectron spectra of transition
                                  metal compounds: A Green's function
                                  study in the framework of a variable
                                  INDO Hamiltonian . . . . . . . . . . . . 939--970
              John A. Olson and   
                 David A. Micha   Electronic state representations at
                                  molecular potential pseudocrossings  . . 971--988
               J. A. Alonso and   
      D. J. González and   
            L. C. Balbás   Study of an approximate relation between
                                  the energy of an atom and the electronic
                                  potential at the nucleus . . . . . . . . 989--997
         Sylvette Besnainou and   
                James Stone and   
              Jean-Claude Diels   Coherent multiphoton absorption:
                                  Dependency on the relative phase of two
                                  successive pulses  . . . . . . . . . . . 999--1003
        Maria C. Donnamaria and   
          Eduardo A. Castro and   
  Francisco M. Fernández   Calculation of diamagnetic
                                  susceptibilities from the
                                  Thomas--Fermi--Amaldi theory for ions    1005--1011
             K. Balasubramanian   Symmetry operators of generalized wreath
                                  products and their applications to
                                  chemical physics . . . . . . . . . . . . 1013--1031
               P. Karadakov and   
              O. Castaño   New derivation of (in)stability
                                  conditions for projected Hartree--Fock
                                  solutions  . . . . . . . . . . . . . . . 1033--1036
                   Livjeet Kaur   Diamagnetic shielding constants of
                                  first-row atoms: Studies with a
                                  piecewise exponentially decaying
                                  electron density function  . . . . . . . 1037--1039
           H. Bernhard Schlegel   Ab initio molecular orbital study of the
                                  tautomerism of 4-hydroxy-2-pyridinone    1041--1047
          T. T. Nguyen-Dang and   
             R. F. W. Bader and   
                H. Essén   Some properties of the Lagrange
                                  multiplier $\mu$ in density functional
                                  theory . . . . . . . . . . . . . . . . . 1049--1058
                  Jack D. Cowan   Spontaneous symmetry breaking in large
                                  scale nervous activity . . . . . . . . . 1059--1082
              Jean-Louis Calais   Book Review: \booktitleQuantum dynamics
                                  of molecules: The new experimental
                                  challenge to theorists. Edited by R. G.
                                  Woolley. NATO Advanced Study Institute
                                  Series B57, Plenum, New York and London,
                                  1980 . . . . . . . . . . . . . . . . . . 1083--1084
              Jean-Louis Calais   Book Review: \booktitleSpin
                                  Eigenfunctions: Construction and use. By
                                  Ruben Pauncz. Plenum, New York and
                                  London, 1979 . . . . . . . . . . . . . . 1083--1084
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 22, Number 6, December, 1982

                Philip W. Payne   Matrix element factorization in the
                                  unitary group approach for configuration
                                  interaction calculations . . . . . . . . 1085--1152
             J. Muszy\'nska and   
             D. Papierowska and   
                   J. Pipin and   
                  W. Wo\'znicki   Bounds to atomic properties: Electric
                                  polarizabilities of lithium
                                  isoelectronic sequence ions  . . . . . . 1153--1175
                    A. I. Panin   Method of recurrent construction of
                                  Löwdin spin-adapted wave functions. II.
                                  Local representation of
                                  creation--annihilation operators . . . . 1177--1188
           S. Noor Mohammad and   
                A. J. Hopfinger   Treatment of hydrogen bonding within
                                  CNDO/2 and MINDO /3: CNDO /2H and MINDO
                                  /3H  . . . . . . . . . . . . . . . . . . 1189--1207
             Chia-Chung Sun and   
                Wei-Guo Sun and   
           Jing-Chang Zhang and   
                  Guang-Zhu Jin   Symmetry analysis of sigmatropic
                                  rearrangements . . . . . . . . . . . . . 1209--1220
                   John P. Lowe   Theoretical analysis of K-region and
                                  bay-region indicators of carcinogenicity 1221--1247
         Douglas E. Magnoli and   
              Joseph R. Murdoch   Obtaining self--consistent wave
                                  functions which satisfy the virial
                                  theorem  . . . . . . . . . . . . . . . . 1249--1262
                 A. Requena and   
             R. Peña and   
                       A. Serna   Perturbation for a rigid rotator in an
                                  electric field . . . . . . . . . . . . . 1263--1270
             Peter Politzer and   
             Timothy R. Proctor   Calculated properties of some possible
                                  vinyl chloride metabolites . . . . . . . 1271--1279
                  J. Paldus and   
                    M. J. Boyle   Cluster analysis of the full
                                  configuration interaction wave functions
                                  of cyclic polyene models . . . . . . . . 1281--1305
            K. B. Lipkowitz and   
                     D. B. Boyd   Announcement . . . . . . . . . . . . . . 1307--1307
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 22, Number S9, March 4--6, 1982

                    Dan W. Urry   Henry Eyring (1901--1981): A
                                  20th-century architect of cathedrals of
                                  science  . . . . . . . . . . . . . . . . 1--3
                   John P. Lowe   Theoretical study of relations between
                                  bay-region and K-region indices of
                                  carcinogenicity  . . . . . . . . . . . . 5--13
              George Bakale and   
        Richard D. McCreary and   
                 Earle C. Gregg   Quasifree electron attachment to
                                  carcinogens  . . . . . . . . . . . . . . 15--25
      Albert Szent-Györgyi   Biological oxidation and cancer  . . . . 27--30
                Dan W. Urry and   
            Tina L. Trapane and   
                 Kari U. Prasad   Molecular structure and ionic mechanisms
                                  of an ion-selective transmembrane
                                  channel: Monovalent versus divalent
                                  cation selectivity . . . . . . . . . . . 31--40
                  V. Denner and   
                      F. Kaiser   Phase transition behavior of a greater
                                  membrane model . . . . . . . . . . . . . 41--57
              A. M. Findley and   
                  G. L. Findley   The generalized genetic code. A note on
                                  order-isomorphism/order-equivalence
                                  relations  . . . . . . . . . . . . . . . 59--63
             Ramaswamy H. Sarma   Structures of DNA double helix . . . . . 65--80
                 George R. Pack   Theory of ion effects on DNA
                                  conformation: A high-salt model  . . . . 81--101
              Sylvie Corbin and   
             Richard Lavery and   
                Bernard Pullman   The molecular electrostatic potential of
                                  DNA: The effect of countercation
                                  screening on various allomorphic forms   103--110
                   H. Broch and   
                  D. Cabrol and   
                   D. Vasilescu   Electrostatic properties of some
                                  sulfur-containing radioprotectors  . . . 111--123
             B. E. Hingerty and   
                      S. Broyde   Base displacement in AAF and AF modified
                                  dCpdG: \em syn and \em anti guanine  . . 125--136
       Peter R. C. Gascoyne and   
        Martyn C. R. Symons and   
         Jane A. Mclaughlin and   
      Albert Szent-Györgyi   Free radicals produced in the
                                  interaction of cysteine with carbonyls
                                  of biological relevance  . . . . . . . . 137--143
                 Anil Saran and   
                  M. M. Dhingra   Structure of the intermediate species of
                                  the photoreaction cycle of rhodopsin . . 145--156
                Tetsuro Oie and   
         Gerald M. Maggiora and   
        Ralph E. Christoffersen   Structural characterization of a
                                  special-pair chlorophyll dimer model of
                                  P700 . . . . . . . . . . . . . . . . . . 157--171
                P. Hochmann and   
              S. P. Mcglynn and   
                  G. L. Findley   Ionization energy correlations for
                                  alkyl-substituted chromophores . . . . . 173--179
               Koichiro Matsuno   A theoretical construction of
                                  protobiological synthesis: From amino
                                  acids to functional protocells . . . . . 181--193
              Sidney W. Fox and   
        Tadayoshi Nakashima and   
      Aleksander Przybylski and   
                Robert M. Syren   The updated experimental proteinoid
                                  model  . . . . . . . . . . . . . . . . . 195--204
           David E. Nichols and   
       Herschel J. R. Weintraub   Effects of steric interactions on models
                                  of charge-transfer complexes: A
                                  preliminary report . . . . . . . . . . . 205--211
             Enrico Clement and   
              Giorgina Corongiu   Charge transfer in nucleic acids . . . . 213--221
                Tetsuro Oie and   
              Gilda H. Loew and   
            Stanley K. Burt and   
         J. Stephen Binkley and   
             Robert D. MacElroy   Ab initio study of catalyzed and
                                  uncatalyzed amide bond formation as a
                                  model for peptide bond formation:
                                  Ammonia-formic acid and ammonia-glycine
                                  reactions  . . . . . . . . . . . . . . . 223--245
                 Anil Saran and   
               Lalit N. Patnaik   Molecular orbital studies on nucleoside
                                  antibiotics. VI. Conformation of
                                  5-vinyl- and
                                  5-ethynyl-$2^\prime$-deoxyuridines . . . 247--257
            P. C. Hariharan and   
           Victor Lewchenko and   
            Walter S. Koski and   
               Joyce J. Kaufman   Quantum chemical calculations for
                                  understanding and predicting toxicity.
                                  I. Ab initio MODPOT/VRDDO calculations
                                  and electrostatic molecular potential
                                  contour maps of organophosphorus
                                  anticholinesterases  . . . . . . . . . . 259--274
           Victor Lewchenko and   
            P. C. Hariharan and   
            Walter S. Koski and   
               Joyce J. Kaufman   Quantum chemical calculations for
                                  understanding and predicting toxicity.
                                  II. The phosphorylation step in the
                                  inhibition of ache by organophosphorus
                                  anticholinesterases  . . . . . . . . . . 275--280
                    V. Kothekar   Conformational and quantum chemical
                                  studies on prostaglandins  . . . . . . . 281--288
           Richard L. Lozes and   
                  John R. Sabin   Localized electronic excitation in a
                                  hydrogen bond  . . . . . . . . . . . . . 289--296
           Anne Marie Sapse and   
                   Grace Snyder   An ab initio study of the reaction
                                  pathway between a mitomycin fragment
                                  model and ammonia  . . . . . . . . . . . 297--305
             Peter Politzer and   
              Winston L. Hedges   A study of the reactive properties of
                                  the chlorinated ethylenes  . . . . . . . 307--319
                M. J. Spark and   
              D. A. Winkler and   
                  P. R. Andrews   Conformational analysis of folates and
                                  folate analogues . . . . . . . . . . . . 321--333
          Richard B. Brandt and   
             Mark E. Brandt and   
           Michael E. April and   
                  Colin Thomson   Potential transition-state inhibitors of
                                  glyoxalase. I  . . . . . . . . . . . . . 335--343
              P. R. Andrews and   
             M. N. Iskander and   
                G. P. Jones and   
                  D. A. Winkler   Design of transition-state analogues for
                                  GABA-transaminase  . . . . . . . . . . . 345--353
           Carol A. Venanzi and   
            Harel Weinstein and   
          Georgina Corongiu and   
                Enrico Clementi   The solvent effect in enzyme--substrate
                                  interactions: Models of carboxypeptidase 355--365
                   Joy Behi and   
               Stephen Bone and   
               Hywel Morgan and   
                  Ronald Pethig   Effect of deuterium-hydrogen exchange on
                                  the electrical conduction in lysozyme    367--374
        Edwin L. Sibert III and   
         John S. Hutchinson and   
       William P. Reinhardt and   
                 James T. Hynes   Local mode energy transfer: Ebb and flow 375--383
                   Sven Larsson   Electron transfer in biological systems  385--397
                Herbert A. Pohl   Natural cellular electrical resonances   399--409
              K. Zakrzewska and   
                     A. Pullman   The dependence of the electrostatic
                                  properties of model phospholipid
                                  monolayers on their molecular
                                  organization . . . . . . . . . . . . . . 411--424
                      Anonymous   Abstracts  . . . . . . . . . . . . . . . 425--427
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 22, Number S16, March 1--13, 1982

       Harold J. Raveché   Dedication to Joseph E. Mayer  . . . . . 2--13
             Bengt Friedman Mr.   Opening remarks  . . . . . . . . . . . . 15--17
                   William Band   Introduction to Dr. Chen-Ning Yang . . . 19--19
                 Chen-Ning Yang   Joseph Mayer and statistical mechanics   21--24
                     Ryogo Kubo   Fluctuation, response, and relaxation:
                                  The linear response theory revisited . . 25--32
                   J. K. Percus   Nonuniform fluids in the grand canonical
                                  ensemble . . . . . . . . . . . . . . . . 33--48
                B. J. Alder and   
             D. M. Ceperley and   
                  E. L. Pollock   Computer simulation of phase transitions
                                  in classical and quantum systems . . . . 49--61
              J. R. Dorfman and   
                 E. G. D. Cohen   The virial expansion in equilibrium and
                                  nonequilibrium statistical mechanics . . 63--81
     M. Christina Marchetti and   
                 James W. Dufty   Nonlinear irreversible fluxes in a fluid
                                  with large shear rate  . . . . . . . . . 83--89
         Gregory E. Garland and   
                 James W. Dufty   Computer simulation of the velocity
                                  autocorrelation function at low density  91--100
               N. G. Van Kampen   Cluster expansions for
                                  diffusion-controlled reactions . . . . . 101--115
       Gholomabbas Rajabali and   
                 Robert M. Mazo   Generalization of the
                                  Kikuchi--Hijmans--de Boer method for
                                  order-disorder problems to complex
                                  lattices . . . . . . . . . . . . . . . . 117--123
                   William Band   Physical interpretation of the
                                  mathematical singularities in the
                                  continuum strain fields conventionally
                                  associated with crystal lattice
                                  dislocations . . . . . . . . . . . . . . 125--136
               F. H. Stillinger   Structure of the interface between
                                  coexisting fluid phases  . . . . . . . . 137--147
                 A. Isihara and   
                    L. Ioriatti   Correlation-induced phase transitions in
                                  two-dimensional electron systems . . . . 149--158
                C. E. Hecht and   
               D. Henderson and   
                        A. Tani   Perturbation theory for dipolar hard
                                  spheres  . . . . . . . . . . . . . . . . 159--165
                  Michael Tabor   Analytic structure and integrability of
                                  dynamical systems  . . . . . . . . . . . 167--181
                 E. Lippert and   
C. A. Chatzidimitriou-Dreismann   A quantum statistical estimation of the
                                  amount of energy dissipated by molecular
                                  relaxation processes in liquids  . . . . 183--194
C. A. Chatzidimitriou-Dreismann and   
                     E. Lippert   On the removal of Prigogine's quantum
                                  statistical ``degeneracy'' in the theory
                                  of molecular systems . . . . . . . . . . 195--204
                  J. Naghizadeh   Melting of short-chain polymers  . . . . 205--214
             B. J. Laurenzi and   
                       C. Litto   Isoelectronic molecules: The 13-, 14-,
                                  and 22- electron diatomic sequences  . . 215--226
                 Giorgio Careri   Periodic flow instabilities in the wake
                                  of an ion  . . . . . . . . . . . . . . . 227--236
              Michael E. Fisher   Fluid criticality near walls and between
                                  plates . . . . . . . . . . . . . . . . . 237--240
                   W. E. Bleick   New coordinates for three-body problems  241--245
                      T. K. Lim   Excess free energy changes for binary
                                  mixed electrolytes at vanishing ionic
                                  strengths  . . . . . . . . . . . . . . . 247--257
                  T. K. Lim and   
                C. G. Jesudason   Waller--Hartree CI calculations  . . . . 259--264
           William L. Luken and   
              John C. Culberson   Mobility of the Fermi hole in a
                                  single-determinant wavefunction  . . . . 265--276
         Charles A. Weatherford   Kohn variational principle for a sphere
                                  of arbitrary radius  . . . . . . . . . . 277--284
              L. A. Curtiss and   
                  A. Heinricher   ab initio molecular orbital studies of
                                  the structure and stability of the
                                  BeAl$_2$F$_8$ complex  . . . . . . . . . 285--291
                 Hafez Kobeissi   Separate eigenvalue equations for the
                                  rotational constants for any potential
                                  in diatomic molecules  . . . . . . . . . 293--300
             John M. Cullen and   
              Michael C. Zerner   Fourth-Order constant denominator
                                  perturbation theory  . . . . . . . . . . 301--317
               William H. Adams   Can there be a convergent perturbation
                                  theory of intermolecular energies? . . . 319--330
             A. E. S. Green and   
                  D. E. Rio and   
           P. F. Schippnick and   
             J. M. Schwartz and   
                    P. S. Ganas   Analytic phase shifts for Yukawa
                                  potentials . . . . . . . . . . . . . . . 331--343
                 Donald R. Beck   On the spectrum of negative ions and the
                                  charge density of the ground state of
                                  neutral neon . . . . . . . . . . . . . . 345--355
       Aleksandar Sablji\'c and   
               Abe Auerbach and   
                 Ruth McDiarmid   Symmetry of Rydberg transitions in
                                  1,4-cyclohexadiene: Multiphoton
                                  ionization investigation . . . . . . . . 357--362
            P. C. Hariharan and   
            Walter S. Koski and   
           Joyce J. Kaufman and   
          Richard S. Miller and   
               Alfred H. Lowrey   Ab Initio MODPOT/VRDDO/MERGE
                                  calculations on energetic compounds. II.
                                  Nitroexplosives: RDX and $\alpha$-,
                                  $\beta$- and $\delta$-HMX  . . . . . . . 363--375
          P. K. Swaminathan and   
                 David A. Micha   A self-consistent eikonal treatment of
                                  photodissociation by visible radiation   377--390
                  Brian J. Duke   Simulated ab initio molecular orbital
                                  methods for polymers . . . . . . . . . . 391--407
                E. Clementi and   
                G. Corongiu and   
               M. Gratarola and   
                  P. Habitz and   
                    C. Lupo and   
                    P. Otto and   
                 D. Vercauteren   Theoretical and computational chemistry
                                  of complex systems: Solvation of DNA and
                                  proteins . . . . . . . . . . . . . . . . 409--433
             D. T. Chuljian and   
                  J. Ozment and   
                      J. Simons   Intramolecular energy transfer and
                                  predissociation in C-state HCN . . . . . 435--444
            S. A. Alexander and   
                   F. A. Matsen   Ab initio calculations of H$_2$O
                                  $\rightarrow$ OH $+$ H . . . . . . . . . 445--450
             Truman O. Woodruff   Excitation of core levels in nonmetallic
                                  solids: Some theoretical problems  . . . 451--456
              P. Csavinszky and   
               K. R. Brownstein   Nonlinear screening of positive and
                                  negative point charges in GaAs . . . . . 457--462
                 D. Bonchev and   
                N. Trinajsti\'c   Chemical information theory: Structural
                                  aspects  . . . . . . . . . . . . . . . . 463--480
                   J. O. Oriade   Product representation weights for
                                  Brillouin zone integrals in the
                                  biquadratic limit  . . . . . . . . . . . 481--484
           Per-Olov Löwdin   On operators, superoperators,
                                  Hamiltonians, and Liouvillians . . . . . 485--560
          William D. Laidig and   
       George D. Purvis III and   
             Rodney J. Bartlett   Localized orbitals in the coupled
                                  cluster singles and doubles model  . . . 561--573
                    Jack Simons   Electron propagator studies of molecular
                                  anions . . . . . . . . . . . . . . . . . 575--581
                Jens Oddershede   On the relations between the
                                  polarization propagator, the principal
                                  propagator, and the particle-hole
                                  propagator . . . . . . . . . . . . . . . 583--589
              Osvaldo Goscinski   Antisymmetrized geminal power (AGP)
                                  wave-functions in finite and extended
                                  systems  . . . . . . . . . . . . . . . . 591--603
             Henry A. Kurtz and   
                   Nils Elander   On the calculation of generalized
                                  antisymmetric geminal power (GAGP)
                                  wavefunctions  . . . . . . . . . . . . . 605--614
         H. J. A. A. Jensen and   
                  B. Weiner and   
                J. V. Ortiz and   
                   Y. Öhrn   A powerful procedure for optimizing AGP
                                  states . . . . . . . . . . . . . . . . . 615--631
                   Gregory Born   ${\rm U}(n)$ operator manifolds for
                                  electron propagator applications . . . . 633--639
                  Peter Winkler   Propagator version of the direct Siegert
                                  method . . . . . . . . . . . . . . . . . 641--648
               Joyce J. Kaufman   Computational strategy using improved
                                  virtual orbitals to ensure orthogonality
                                  of excited states to the ground state
                                  and to each other for calculation of
                                  transition matrix elements . . . . . . . 649--651
             Robert A. Donnelly   Coordinate-rotated propagator
                                  calculation on an N$_2$ shape resonance  653--659
                  Joseph Oriade   Evaluation of a self-energy graph for
                                  the homogeneous electron gas . . . . . . 661--664
                   Robert Yaris   Propagators in a model of polymer
                                  dynamics: The inclusion of chain--chain
                                  interactions in a model of polymer local
                                  main chain motion  . . . . . . . . . . . 665--665
                    Bengt Nagel   Some results on the relation between two
                                  projectors in Hilbert space  . . . . . . 666--666
                 Sunil K. Datta   Changes in the Near IR Spectra of
                                  CoXF$_6$, 6R$_2$O (X $=$ Si, Ti; R $=$
                                  H, D) During Phase Transition  . . . . . 667--667
             Steven L. Guberman   The doubly excited autoionizing states
                                  of H$_2$ . . . . . . . . . . . . . . . . 668--668
            Robert C. Tatar and   
                   Sohrab Rabii   Application of configuration propagator
                                  theory to graphite intercalation
                                  compounds  . . . . . . . . . . . . . . . 669--670
                  Frank P. Buff   Shape dependence of the grand potential  671--671
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 23, Number 1, January, 1983

                  B. M. Deb and   
                    S. K. Ghosh   New method for the direct calculation of
                                  electron density in many-electron
                                  systems. I. Application to closed-shell
                                  atoms  . . . . . . . . . . . . . . . . . 1--26
             Hideo Fukutome and   
            Katsufumi Hashimoto   Characterization of bond and current
                                  correlation structures in a molecular
                                  many-electron wave function  . . . . . . 27--45
      Jürgen Brickmann and   
               Peter C. Schmidt   Quantum dynamics of wave packets on
                                  phase space cells in nonlinearly coupled
                                  oscillators  . . . . . . . . . . . . . . 47--63
Hans Jòrgen Aa. Jensen and   
               Brian Weiner and   
                Yngve Öhrn   AGP Propagator calculations  . . . . . . 65--70
              A. Baba-Ahmed and   
                      J. Gayoso   Integrals I$_{rs}$ and J$_{rs}$ used in
                                  the computation of magnetic quantities
                                  by means of the McWeeny coupled
                                  perturbation method  . . . . . . . . . . 71--80
                  A. B. Datzeff   Structure of the electron  . . . . . . . 81--84
               C. Frishberg and   
                       L. Massa   Density matrix equation for crystals . . 85--89
             Piotr Froelich and   
             Erkki Brändas   Some analytical properties of the
                                  dilated SCF Equations  . . . . . . . . . 91--98
                   L. H. Thomas   Classical limit of quantum mechanics in
                                  the large  . . . . . . . . . . . . . . . 99--113
                   M. R. Kibler   Clebsch--Gordan coefficients for chains
                                  of groups of interest in quantum
                                  chemistry. III. The point symmetry
                                  groups . . . . . . . . . . . . . . . . . 115--125
      Eduardo V. Ludeñta   Thomas--Fermi term as the simplest
                                  correction to the Weizsacker term  . . . 127--133
              M. R. Hermann and   
                 P. W. Langhoff   Löwdin partitioning in a Lanczos basis:
                                  Applications to scattering states  . . . 135--146
              Andrzej J. Sadlej   Correlation effects in externally
                                  perturbed many-electron systems  . . . . 147--167
             Chia-Chung Sun and   
                 Yan-De Han and   
                   Be-Fu Li and   
                    Qian-Shu Li   Lie groups and unitary transformations
                                  in ligand field theory . . . . . . . . . 169--183
            Philip Phillips and   
             Ernest R. Davidson   Chemical potential for harmonically
                                  interacting particles in a harmonic
                                  potential  . . . . . . . . . . . . . . . 185--194
              Akitomo Tachibana   Concept of the ``stability'' of the
                                  quantum mechanical state . . . . . . . . 195--215
               Tang Au-Chin and   
                       Guo Hong   Characteristic operators and unitarily
                                  invariant decomposition of Hermitian
                                  operators  . . . . . . . . . . . . . . . 217--226
                Ajit J. Thakkar   Interatomic forces and Compton profiles  227--234
                   A. J. Wagner   Comparative study of the Hartree--Fock
                                  and the Hartree--Fock--Slater method . . 235--248
                 Leon Cohen and   
                   C. Frishberg   Correlation hole for an exactly solvable
                                  problem  . . . . . . . . . . . . . . . . 249--255
              Ian L. Cooper and   
      Christopher N. M. Pounder   Effect of modified virtual orbitals on
                                  local Coulomb correlation holes in FCN   257--270
                       G. Leroy   Stability of chemical species  . . . . . 271--308
             Leif Laaksonen and   
          Pekka Pyykkö and   
                  Dage Sundholm   Two-dimensional fully numerical
                                  solutions of molecular Schrödinger
                                  equations. I. One-electron molecules . . 309--317
             Leif Laaksonen and   
          Pekka Pyykkö and   
                  Dage Sundholm   Two-Dimensional fully numerical
                                  solutions of molecular Schrödinger
                                  equations. II. Solution of the Poisson
                                  equation and results for singlet states
                                  of H$_2$ and HeH$^+$ . . . . . . . . . . 319--323
                   P. Hobza and   
            R. Zahradník   Van der Waals molecules: Quantum
                                  chemistry, physical properties, and
                                  reactivity . . . . . . . . . . . . . . . 325--338
       Pre-Olov Löwdin and   
              John R. Sabin and   
                 Michael Zerner   Editorial comments . . . . . . . . . . . vii--vii
       Pre-Olov Löwdin and   
          Jean-Louis Calais and   
              Osvaldo Goscinski   Preface  . . . . . . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 23, Number 2, February, 1983

                       I. Mayer   Towards a ``Chemical'' Hamiltonian . . . 341--363
        G. Boucekkine-Yaker and   
              A. Boucekkine and   
                  M. Zaucer and   
                    G. Berthier   Ab initio calculation of magnetic
                                  susceptibilities and screening constants
                                  using gauge invariant Gaussian orbitals  365--367
                    A. Julg and   
                        P. Julg   Towards a new interpretation of quantum
                                  mechanics? . . . . . . . . . . . . . . . 369--377
           Horacio Grinberg and   
       Julio Marañon and   
                Hector Vucetich   Some remarks on the hydrogen atom  . . . 379--385
               H. Nakatsuji and   
                    M. Hada and   
                   K. Kanda and   
                    T. Yonezawa   Force in SCF Theories. First and second
                                  derivatives of the potential energy
                                  hypersurface of chemical reaction
                                  systems  . . . . . . . . . . . . . . . . 387--397
                   Hong Guo and   
                   Au-Chin Tang   Approach to N representability . . . . . 399--404
                     R. McWeeny   Some remarks on multiconfiguration
                                  time-dependent Hartree--Fock theory  . . 405--416
                 J. Morales and   
                   A. Palma and   
                     E. Poulain   ESCA Peak intensities in the dipole and
                                  generalized sudden approximations using
                                  Fourier transforms of GTO's  . . . . . . 417--423
Paulo Corrêa De Mello and   
          W. Daniel Edwards and   
              Michael C. Zerner   Cr Cr multiple bonding in binuclear
                                  complexes  . . . . . . . . . . . . . . . 425--436
            George F. Adams and   
           David R. Yarkony and   
         Rodney J. Bartlett and   
               George D. Purvis   Electronic structure and vertical
                                  excitation spectrum of methylene
                                  amidogen CH$_2$N . . . . . . . . . . . . 437--446
      Prasanta K. Mukherjee and   
             Tsutomu Minato and   
                Delano P. Chong   Finite-field calculations of molecular
                                  polarizabilities using field-induced
                                  polarization functions. II. Second- and
                                  third-order perturbation correlation
                                  corrections to the coupled Hartree--Fock
                                  polarizability of HF . . . . . . . . . . 447--457
               H. Chermette and   
                 P. Pertosa and   
                 A. Goursot and   
                   E. Penigault   Incidence of the relativistic
                                  corrections in electronic properties of
                                  $5d$ compounds: MS--X$_\alpha$
                                  calculations on hexachloroiridates (III
                                  and IV) and tungsten trioxide  . . . . . 459--464
              Leon L. Combs and   
                    Sten Lunell   SCF and MC--SCF Study of CO$_2$ with
                                  bond angle variation . . . . . . . . . . 465--472
             Teresa Fonseca and   
          J. A. N. F. Gomes and   
                Paolo Grigolini   Short-time description of chemical
                                  reaction by Stochastic methods . . . . . 473--476
           Yasuko Shinagawa and   
               Seiji Koyama and   
              Yoshiya Shinagawa   Molecular geometry of benzosemiquinone
                                  radicals: Radicals from resorcinol and
                                  its derivatives  . . . . . . . . . . . . 477--481
       Bernard C. Laskowski and   
        Stephen R. Langhoff and   
             Per E. M. Siegbahn   Theoretical determination of the
                                  X\,$^2\Sigma^+$ and A\,$^2\Pi$
                                  potentials of CsO using relativistic
                                  effective core potentials  . . . . . . . 483--490
             Ruo-Zhuang Liu and   
                    Jian-Guo Yu   Theoretical study of the effect of
                                  substituents on electrophilic addition
                                  to olefins: Ab initio MO approach with
                                  energy decomposition . . . . . . . . . . 491--495
                L. Skála   Calculation of the coherent memory
                                  functions from the eigenvalues and
                                  eigenvectors of the corresponding
                                  stationary Schrödinger equation . . . . . 497--505
            Yves G. Smeyers and   
              M. Nieves Bellido   Potential energy surface determinations
                                  for nonrigid molecules: Application to
                                  acetone  . . . . . . . . . . . . . . . . 507--516
V. Bona\vci\'c-Koutecký and   
                     M. Persico   Avoided crossing of molecular excited
                                  states and photochemistry: Butadiene and
                                  unprotonated Schiff base . . . . . . . . 517--533
              Martin Klessinger   The fragments-in-molecules method. II.
                                  Fim method for $\sigma$-bonded systems   535--542
                    R. Lefebvre   Symmetry broken self-consistent field
                                  approximation for coupled oscillators    543--550
                 David A. Micha   Semiclassical time-correlation function
                                  approach to collisional energy transfer
                                  into many-atom systems . . . . . . . . . 551--560
           C. A. Nicolaides and   
                A. N. Andriotis   Photoelectron spectroscopy of
                                  chemisorbed atoms  . . . . . . . . . . . 561--566
               R. D. Piacentini   Translation factors in atomic collisions 567--575
               Hans Ågren   Core hole induced charge-transfer
                                  reactions in disubstituted benzenes  . . 577--585
          J. Bertrán and   
           A. Lledós and   
                J. A. Revetllat   Water chain intervention in hydrolytic
                                  and tautomeric reactions . . . . . . . . 587--593
           Thomas D. Bouman and   
             Aage E. Hansen and   
         Bjòrn Voigt and   
                   Sten Rettrup   Large-scale RPA calculations of
                                  chiroptical properties of organic
                                  molecules: Program RPAC  . . . . . . . . 595--611
                Peter G. Burton   Routes to full CI through extrapolation
                                  in multireference configuration
                                  calculations for electronic structures   613--623
             Tieh-Sheng Lee and   
                    San-Yan Chu   Reactivity comparison of one-electron
                                  and two-electron processes . . . . . . . 625--631
                       H. Fukui   Calculation of NMR chemical shifts. III.
                                  Configuration interaction effects  . . . 633--637
              Everett G. Larson   Time-dependent density operator in the
                                  random impulse approximation: I.
                                  Connections with the ``generalized
                                  sudden approximation'' for
                                  photoionization and electron impact
                                  ionization; and II. Relevance to reduced
                                  density operators, particle--hole
                                  matrices, and propagators for the
                                  initial state  . . . . . . . . . . . . . 639--652
                 J. Barrie Peel   Electrostatic and relaxation effects in
                                  ionization of molecular dimers and
                                  intermolecular complexes . . . . . . . . 653--662
                D. Rodney Truax   Time-dependent Schrödinger equations:
                                  Symmetry breaking, separation of
                                  variables, and nonlinear effects . . . . 663--678
       Tomislav P. \vZivkovi\'c   Heats of atomization of some conjugated
                                  molecules containing nitrogen or oxygen
                                  by a novel semiempirical method  . . . . 679--686
                  Clas Blomberg   Thermodynamic aspects on accuracy in the
                                  synthesis of biomolecules  . . . . . . . 687--707
              R. Chatterjee and   
          J. A. Tuszy\'nski and   
                        R. Paul   Comments on the Bose condensation of
                                  phonons in the biological systems  . . . 709--712
                 J. V. Knop and   
               K. Szymanski and   
         \vZ. Jeri\vcevi\'c and   
                N. Trinajsti\'c   Computer generation and identification
                                  of carcinogenic bay regions in benzenoid
                                  hydrocarbons . . . . . . . . . . . . . . 713--722
Gábor Náray-Szabó   Unusually large electrostatic field
                                  effect of the buried aspartate in serine
                                  proteinases: Source of catalytic power   723--728
               H. Chojnacki and   
                     A. Sawaryn   Interaction of p-benzoquinone and
                                  mitomycin C with complementary base
                                  pairs  . . . . . . . . . . . . . . . . . 729--738
             Steve Scheiner and   
Ma\lgorzata M. Szcz\kel\'sniak and   
                Larry D. Bigham   Ab initio study of proton transfers
                                  including effects of electron
                                  correlation  . . . . . . . . . . . . . . 739--751
                 Steve Scheiner   Energetics and electronic rearrangements
                                  of proton transfer in
                                  (H$_3$NHOH$_2$)$^+$  . . . . . . . . . . 753--764
            Igor Tvaro\vska and   
           Tibor Ko\vzár   Theoretical studies on the conformation
                                  of saccharides. V. Hydration of the
                                  acetal segment in glycosides . . . . . . 765--778
       Per-Olov Löwdin and   
              John R. Sabin and   
                 Michael Zerner   Editorial Comments . . . . . . . . . . . vii--vii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 23, Number 3, March, 1983

                 Metin Demiralp   Exponential factor optimization in
                                  characteristic function method for
                                  electrically charged particles . . . . . 779--787
                Jeppe Olsen and   
                Danny L. Yeager   Effective handling of a large
                                  configuration state function expansion
                                  for an MCSCF state and improved
                                  efficiency for two-electron integral
                                  transformations in MCSCF . . . . . . . . 789--809
           Anjali Harmalkar and   
           Alfredo M. Simas and   
       Vedene H. Smith, Jr. and   
            William M. Westgate   Momentum space properties of atoms . . . 811--820
                 J. Hoinkis and   
                R. Ahlrichs and   
                H.-J. Böhm   A simple treatment of intermolecular
                                  interactions: Synthesis of ab initio
                                  calculations and combination rules . . . 821--834
       George D. Purvis III and   
                Ron Shepard and   
          Franklin B. Brown and   
             Rodney J. Bartlett   C$_{2V}$ insertion pathway for BeH$_2$:
                                  a test problem for the coupled-cluster
                                  single and double excitation model . . . 835--845
             W. A. Sokalski and   
                  S. Roszak and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Improved SCF interaction energy
                                  decomposition scheme corrected for basis
                                  set superposition effect . . . . . . . . 847--854
                M. Blomberg and   
              U. Brandemark and   
              L. Pettersson and   
                    P. Siegbahn   Contracted CI calculations of models for
                                  catalytic reactions involving transition
                                  metals . . . . . . . . . . . . . . . . . 855--863
              Magnus Rittby and   
               Nils Elander and   
             Erkki Brändas   Scattering in view of the
                                  Titchmarsh--Weyl theory  . . . . . . . . 865--874
        Stephen R. Langhoff and   
           Richard L. Jaffe and   
                Delano P. Chong   Use of effective core potentials in
                                  perturbation corrections to the Koopmans
                                  theorem: Vertical ionization potentials
                                  of Cl$_2$, ClN$_3$, and ClNCO  . . . . . 875--886
                   Karl Jug and   
                   P. C. Mishra   Single versus double insertion in a
                                  simple intermolecular carbene reaction   887--890
          Boubekeur Maouche and   
             José Gayoso   Quantum study of the ground state of a
                                  series of unsaturated boron--nitrogen
                                  compounds by the MNDO method. I.
                                  Geometries and stabilities . . . . . . . 891--904
              Walter B. England   Ordinary field-theoretic methods for
                                  self-consistent wave functions which
                                  describe bond formation and
                                  dissociation. II. Commutative coupling
                                  case . . . . . . . . . . . . . . . . . . 905--914
Francisco M. Fernández and   
              Eduardo A. Castro   Hypervirial theorems for some simple
                                  quantum chemistry systems  . . . . . . . 915--919
                Zelek S. Herman   Recent advances in simple valence-bond
                                  theory and the theory of hybrid bond
                                  orbitals . . . . . . . . . . . . . . . . 921--943
              T. \vSolmajer and   
            M. Hodo\vs\vcek and   
                     D. Had\vzi   Ab initio MO investigation of the
                                  ethanolamine--formic acid complex  . . . 945--952
               Herbert W. Jones   Computer-generated formulas for some
                                  three-center molecular integrals over
                                  Slater-type orbitals . . . . . . . . . . 953--957
      Poul Jòrgensen and   
     Peter Swanstròm and   
            Danny L. Yeager and   
                    Jeppe Olsen   Multiconfigurational Hartree--Fock
                                  response functions . . . . . . . . . . . 959--971
                 Takashi Kagawa   General variation method for the
                                  relativistic calculations of atoms and
                                  molecules  . . . . . . . . . . . . . . . 973--979
                  Ede Kapuy and   
Zoltán Csépes and   
              Cornelia Kozmutza   Application of the many-body
                                  perturbation theory by using localized
                                  orbitals . . . . . . . . . . . . . . . . 981--990
                  S. Romano and   
            B. Jönsson and   
              G. Karlström   Monte Carlo simulations of solid
                                  nitrogen in the isothermal--isobaric
                                  ensemble with an ab initio SCF--CI
                                  potential  . . . . . . . . . . . . . . . 991--998
                     Wen Zhenyi   Application of the unitary group
                                  approach to crystal field theory . . . . 999--1009
 Marco Antonio Chaer Nascimento   Cumulative B$_K$ approximation as a
                                  method to select configurations for CI
                                  calculations of transition energies  . . 1011--1016
        R. Gáspár   Scaling in pseudopotential theory  . . . 1017--1024
                 C. Pedrini and   
                   H. Chermette   Electronic structure and luminescent
                                  properties of Cu$^+$ and Ag$^+$ impurity
                                  centers in NaCl  . . . . . . . . . . . . 1025--1032
            A. R. Engelmann and   
                R. H. Contreras   Transmission mechanisms of spin--spin
                                  coupling constants within the CHF
                                  approximation: Their study using inner
                                  projections of the polarization
                                  propagator . . . . . . . . . . . . . . . 1033--1045
               Nils Elander and   
            Erland Sangfelt and   
                Henry Kurtz and   
              Osvaldo Goscinski   Application of AGP wave functions to the
                                  ground states of Li$_2$ and CH$^+$ . . . 1047--1056
              S. L. Altmann and   
            A. Lapiccirella and   
                    K. W. Lodge   Structure of dislocation cores in the
                                  silicon crystal  . . . . . . . . . . . . 1057--1063
         J. M. André and   
        J. L. Brédas and   
          B. Thémans and   
                       L. Piela   Exchange, correlation, and band gaps in
                                  conjugated linear chains . . . . . . . . 1065--1072
          János J. Ladik   Treatment of aperiodicity and
                                  correlation in polymers  . . . . . . . . 1073--1081
            B. I. Lundqvist and   
                B. Hellsing and   
          S. Holmström and   
              P. Nordlander and   
                 M. Persson and   
           J. K. Nòrskov   Theoretical studies of molecular
                                  adsorption on metal surfaces . . . . . . 1083--1090
               W. J. Briels and   
                J. Tennyson and   
               M. Claessens and   
            Th. Van Der Lee and   
              A. Van Der Avoird   Hindered internal rotations in van der
                                  Waals molecules and molecular crystals   1091--1100
           Kazuyoshi Tanaka and   
           Masataka Nagaoka and   
                   Tokio Yamabe   Electron localization in a finite
                                  one-dimensional chain  . . . . . . . . . 1101--1109
             Marcello Baldo and   
               Renato Pucci and   
             Pasquale Tomasello   Excited states of linear polyenes in the
                                  SCF--RPA method  . . . . . . . . . . . . 1111--1119
       Per-Olov Löwdin and   
              John R. Sabin and   
                 Michael Zerner   Editorial comments . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 23, Number 4, April, 1983

                  D. Kocjan and   
              T. \vSolmajer and   
            M. Hodo\vs\vcek and   
                     D. Had\vzi   Conformational and MO studies of
                                  hydroxy-2-aminotetralins . . . . . . . . 1121--1133
             Dermot Hegarty and   
               G. Van Der Velde   Integral evaluation algorithms and their
                                  implementation . . . . . . . . . . . . . 1135--1153
                 K. A. Chao and   
                 K.-F. Berggren   Clustered hydrogenic centers in impure
                                  semiconductors . . . . . . . . . . . . . 1155--1163
                 P. Deák   CNDO /S parameters of C, O, and Si for
                                  solid state calculations . . . . . . . . 1165--1177
              J. G. Fripiat and   
                 J. Dehalle and   
             J. M. André   Electron correlation in linear hydrogen
                                  chains . . . . . . . . . . . . . . . . . 1179--1189
                      D. M. Lee   Spectroscopy with sound on superfluid
                                  $^3$He $B$ . . . . . . . . . . . . . . . 1191--1199
             Eisaku Miyoshi and   
           Hiroshi Tatewaki and   
               Takashi Nakamura   Electronic structure of small copper
                                  clusters . . . . . . . . . . . . . . . . 1201--1207
                 J. Friedel and   
                     C. Noguera   Some considerations on U$_{eff}$ values
                                  entering the Hubbard Hamiltonian . . . . 1209--1221
         N. A. W. Holzwarth and   
           D. P. Divincenzo and   
                R. C. Tatar and   
                       S. Rabii   Energy-band structure and charge
                                  distribution for BaC$_6$ . . . . . . . . 1223--1230
                    J. Paul and   
                A. Rosén   Cluster calculations of the
                                  H$_2$O/Pt(111) system  . . . . . . . . . 1231--1238
            Sándor Suhai   Perturbation theoretical investigation
                                  of electron correlation effects in
                                  infinite metallic and semiconducting
                                  polymers . . . . . . . . . . . . . . . . 1239--1256
     Andrew T. Pudzianowski and   
                  Gilda H. Loew   Mechanistic studies of oxene reactions
                                  with organic substrates: Reaction paths
                                  on MNDO enthalpy surfaces---models for
                                  cytochrome P450 oxidations . . . . . . . 1257--1268
     Ingemar Lundström and   
                 Claes Nylander   Electrostatics and gating of excitable
                                  membranes  . . . . . . . . . . . . . . . 1269--1282
           Masayuki Shibata and   
       Thomas Kieber-Emmons and   
                    Robert Rein   Comparison of theoretical and
                                  thermodynamic values of interconstituent
                                  interactions in DNA  . . . . . . . . . . 1283--1293
                V. Kothekar and   
                   G. Bolis and   
                    Robert Rein   Possible incorporation of the
                                  purine--purine mispairs in the DNA helix
                                  and the interpretation of the
                                  transversion-type point mutations  . . . 1295--1303
                  Li Le-min and   
              Ren Jing-Qing and   
  Xu Guang-Xian (K. H. Hsu) and   
                  Wang Xiu-Zhen   INDO Studies on the electronic structure
                                  of lanthanoid compounds  . . . . . . . . 1305--1316
                      A. Neckel   Recent investigations on the electronic
                                  structure of the fourth and fifth group
                                  transition metal monocarbides,
                                  mononitrides, and monoxides  . . . . . . 1317--1353
               L. R. Kauder and   
                  A. K. Ray and   
                  S. B. Trickey   Generator coordinate treatment of some
                                  model periodic systems . . . . . . . . . 1355--1361
          S. Stafström and   
                 R. Riklund and   
                     K. A. Chao   Interacting stereo-irregular chains: a
                                  model for conducting polymers  . . . . . 1363--1383
               R. H. Davies and   
                   T. R. Morris   $\beta$-Lactam ring stability and
                                  antibacterial potency: a novel
                                  eigenvalue problem . . . . . . . . . . . 1385--1405
          W. Daniel Edwards and   
              Michael C. Zerner   Electronic structure of model
                                  chlorophyll systems  . . . . . . . . . . 1407--1432
       Janardan Singh Yadav and   
                    Peter Luger   Conformational studies of the $\beta(1
                                  \rightarrow 3)$ linked disaccharide
                                  component of the immunologically active
                                  pentasaccharide of the Forssman antigen  1433--1439
           Janardan Singh Yadav   Quantum chemical studies on the
                                  conformational structure of bacterial
                                  peptidoglycan. V. PCILO Calculations on
                                  $\beta(1 \rightarrow 4)$ linked
                                  disaccharide of N-acetyl-glucosamine and
                                  N-acetyl muramic acid  . . . . . . . . . 1441--1450
              Sylvie Corbin and   
             Richard Lavery and   
                Bernard Pullman   Molecular electrotatic potential of a
                                  triple stranded helix:
                                  Poly(dT)$\cdot$poly(dA)$\cdot$poly(dT)   1451--1461
           Meena Chaturvedi and   
               Vipin Srivastava   Random-walk theory for localization  . . 1463--1468
                Frank E. Harris   Evaluation of GTO molecular integrals    1469--1478
                   Zhang Qianer   Symmetry determined orbital and group
                                  overlap  . . . . . . . . . . . . . . . . 1479--1492
            P. C. Hariharan and   
            Walter S. Koski and   
           Joyce J. Kaufman and   
              Richard S. Miller   Ab initio MODPOT /VRDDO /MERGE
                                  calculations on energetic compounds.
                                  III. Nitroexplosives:
                                  Polyaminopolynitrobenzenes (including
                                  DATB, TATB, and tetryl)  . . . . . . . . 1493--1504
C. A. Chatzidimitriou-Dreismann   Irreversibility, time, and fluctuations
                                  in quantum statistical theory of
                                  dissipative molecular systems. II.
                                  Application to fluorescence spectroscopy 1505--1516
              V. A. Gubanov and   
        A. I. Liechtenstein and   
                A. V. Postnikov   Cluster X$_\alpha$ approach to magnetic
                                  interactions and phase transitions in
                                  solids . . . . . . . . . . . . . . . . . 1517--1528
                      O. Peshev   Photoreactions on finely divided
                                  semiconductors . . . . . . . . . . . . . 1529--1533
                Peter Blaha and   
              Karlheinz Schwarz   Electron densities and chemical bonding
                                  in TiC, TiN, and TiO derived from energy
                                  band calculations  . . . . . . . . . . . 1535--1552
               Zden\vek Slanina   Sequential isomerism of activated
                                  complexes: Interfering versus
                                  noninterfering intermediate  . . . . . . 1553--1561
               Zden\vek Slanina   Adsorption-complex isomerism and
                                  quantum-chemical studies in
                                  heterogeneous catalysis  . . . . . . . . 1563--1570
                  Peter Winkler   Use of V$^{N - 1}$ potentials in Green's
                                  function calculations  . . . . . . . . . 1571--1577
               R. K. Mishra and   
                     K. Bhowmik   Theory of living State. VII.
                                  Bose--Einstein-like ordering in
                                  temperature and time domain  . . . . . . 1579--1587
               H. Fröhlich   Evidence for coherent excitation in
                                  biological systems . . . . . . . . . . . 1589--1595
             Chen Changying and   
                       Li Lemin   Structure--activity relationship and the
                                  mechanism of analgesia of the analgesic
                                  drug 3-methyl-fentanyl and its analogs   1597--1608
             Ruo-Zhuang Liu and   
              Shi-Jin Zheng and   
                    Jian-Guo Yu   Molecular orbital study of the
                                  relationship between electronic
                                  structure and toxicity of silatranes . . 1609--1610
                      O. Novaro   Three-body nonadditive effects for
                                  hydrogen bonded water molecules: SCF
                                  study of hydrated species including
                                  H$_2$S and various metal ions  . . . . . 1611--1625
                  M. Martin and   
                    F. Sanz and   
                M. Campillo and   
                   L. Pardo and   
            J. Pérez and   
                       J. Turmo   Quantum chemical study of the molecular
                                  patterns of MAO inhibitors and
                                  substrates . . . . . . . . . . . . . . . 1627--1641
                  M. Martin and   
                    F. Sanz and   
                M. Campillo and   
                   L. Pardo and   
                   J. Perez and   
                   J. Turmo and   
             J. M. Aulló   Quantum chemical structure--activity
                                  relationships on $\beta$-carbolines as
                                  natural monoamine oxidase inhibitors . . 1643--1652
              William J. Taylor   Rayleigh--Schrödinger perturbation theory
                                  for many-electron systems with
                                  partitioning of configurations by orders
                                  of excitation  . . . . . . . . . . . . . 1653--1665
                 L. Klasinc and   
            B. Ru\vs\vci\'c and   
               A. Sablji\'c and   
                N. Trinajsti\'c   Application of photoelectron
                                  spectroscopy to biologically active
                                  molecules and their constituent parts.
                                  IX. 1,4-Benzodiazepin-2-ones . . . . . . 1667--1676
         G. De Brouckére   One-electron properties at the SCF ab
                                  Initio level . . . . . . . . . . . . . . 1677--1677
                F. Iachello and   
                   R. D. Levine   Algebraic approach to molecular
                                  rotation--vibration spectra  . . . . . . 1679--1681
                Paul G. Seybold   Topological determinants in organic
                                  chemistry  . . . . . . . . . . . . . . . 1683--1683
                 M. Hotokka and   
               L. Laaksonen and   
             P. Pyykkö and   
                       A. Viste   Relativistic extended Hückel studies of
                                  cluster models of solid HgTe, CdTe, and
                                  PbTe: Densities of states and nuclear
                                  spin--spin coupling  . . . . . . . . . . 1685--1685
                Pierre Claverie   Induction and dispersion energies
                                  including charge overlap effects:
                                  Green's-function-type methods  . . . . . 1687--1688
           Thomas D. Bouman and   
             Aage E. Hansen and   
         Bjòrn Voigt and   
                   Sten Rettrup   Large-scale RPA calculations of
                                  chiroptical properties of organic
                                  molecules: Program RPAC  . . . . . . . . 1693--1693
          Inga Fischer-Hjalmars   Introduction . . . . . . . . . . . . . . ix--x
       Per-Olov Löwdin and   
              John R. Sabin and   
                 Michael Zerner   Editorial comments . . . . . . . . . . . xi--xi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 23, Number 5, May, 1983

           A. B. Sannigrahi and   
            D. C. Mukherjee and   
                       B. R. De   Calculation of excited-state properties
                                  of some small molecules: Comparative
                                  study of the CNDO/S and CNDO/2- v$_{n
                                  -1}$ potential methods . . . . . . . . . 1695--1705
                 Milan Randi\'c   Survey of structural regularities in
                                  molecular properties. I. Carbon-13
                                  chemical shifts in alkanes . . . . . . . 1707--1722
          David T. Chuljian and   
                    Jack Simons   Coordinate rotation studies of H$^-$,
                                  He$^-$, Be$^-$, Mg$^-$ resonances: Basis
                                  set and configuration list dependence    1723--1738
         Yoshitaka Watanabe and   
              Hiroshi Kashiwagi   Ab initio MO Calculations of benzene +
                                  TCNE and naphthalene + TCNE complexes
                                  with STO-3G $\pi$-split basis set  . . . 1739--1752
             Eisaku Miyoshi and   
              Shigeru Obara and   
           Toshikazu Takada and   
          Hiroshi Kashiwagi and   
                     Kimio Ohno   Theoretical study of degree of covalency
                                  in some CoF$_6$$(n-)$ complexes ($n = 4,
                                  3$, and $2$) . . . . . . . . . . . . . . 1753--1765
                  Jacob Katriel   Reduction of the excited state into the
                                  ground state of a super-Hamiltonian  . . 1767--1780
                  S. Wilson and   
              K. Janmkowski and   
                      J. Paldus   Applicability of non-degenerate
                                  many-body perturbation theory to
                                  quasidegenerate electronic states: a
                                  model study  . . . . . . . . . . . . . . 1781--1802
                  P. Habitz and   
                   P. Bagus and   
                P. Siegbahn and   
                    E. Clementi   Electronic correlation contribution to
                                  the three-body potentials for water
                                  trimers  . . . . . . . . . . . . . . . . 1803--1806
            Jacques Tillieu and   
        Augustin Van Groenedael   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. I. Quelques
                                  conséquences générales. (French) [Use of
                                  Lie algebra ${\rm su}(n)$ in the study
                                  of quantum systems of $n$ states. I.
                                  Some general consequences] . . . . . . . 1807--1816
            Jacques Tillieu and   
       Augustin Van Groenendael   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. II.
                                  Transformation de l'espace des
                                  observables, probl\`emes d'évolution.
                                  (French) [Use of Lie algebra ${\rm
                                  su}(n)$ in the study of quantum systems
                                  of $n$ states. II. Transformation of the
                                  space of observables, problems of
                                  evolution] . . . . . . . . . . . . . . . 1817--1827
                 J. Seibert and   
               N. Trinajsti\'ca   Chemical graph theory. IV. On the cyclic
                                  polynomial . . . . . . . . . . . . . . . 1829--1841
            Maciej Gutowski and   
       Ma\lgorzata K\kalkol and   
                   Lucjan Piela   Importance of exchange effects in the
                                  deformation of interacting ions  . . . . 1843--1853
                 J. Katriel and   
                  R. Pauncz and   
                J. J. C. Mulder   Studies in the configuration interaction
                                  method. II. Generating functions and
                                  recurrence relations for the number of
                                  many-particle configurations . . . . . . 1855--1867
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 23, Number 6, June, 1983

             Per E. M. Siegbahn   The externally contracted CI method
                                  applied to N$_2$ . . . . . . . . . . . . 1869--1889
               Shigehiro Konaka   Elastic forward scattering of
                                  high-energy electrons and molecular
                                  electron density . . . . . . . . . . . . 1891--1901
            Delano P. Chong and   
             Tsutomu Minato and   
          Prasanta K. Mukherjee   Calculations of core-electron binding
                                  energies by transition operator method
                                  followed by Rayleigh--Schrödinger
                                  perturbation theory  . . . . . . . . . . 1903--1914
                    A. D. Becke   Hartree--Fock exchange energy of an
                                  inhomogeneous electron gas . . . . . . . 1915--1922
             Tieh-Sheng Lee and   
                    San-Yan Chu   Avoided crossing and intermediate states
                                  in certain photochemical reactions . . . 1923--1930
                       W. Ulmer   On a unified treatment of diffusion and
                                  kinetic processes  . . . . . . . . . . . 1931--1944
                Dao-Kai Pan and   
                  Ze-Fu Niu and   
               Jian-Nan Gao and   
                    San-Lin Liu   Some new concepts on the nature of the
                                  covalent bond based on ab initio
                                  quantum-chemical calculations  . . . . . 1945--1958
             John J. Segedy and   
                Edward A. Burke   Calculation of $ns^2$ configurations for
                                  the helium isoelectronic series without
                                  matching . . . . . . . . . . . . . . . . 1959--1968
              J. S. Gomez-Jeria   On some problems in quantum pharmacology
                                  I. The partition functions . . . . . . . 1969--1972
             P. Csa Vinszky and   
                      F. Vosman   Gradient expansion correction to the
                                  Dirac exchange term in statistical
                                  models for the Na atom with shell
                                  structure  . . . . . . . . . . . . . . . 1973--1978
                   Conghao Deng   The modified Hartree--Fock
                                  self-consistent field equation . . . . . 1979--1987
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 24, Number 1, July, 1983

             Boris K. Novosadov   Hydrogen-like atomic orbitals: Addition
                                  and expansion theorems, integrals  . . . 1--18
           Ludwik Adamowicz and   
          E. A. McCullough, Jr.   Molecular basis set generation: Accurate
                                  Slater basis sets for LiH$^-$ ground and
                                  excited state and Li$_2^-$ ground state  19--23
                Jeppe Olsen and   
      Poul Jòrgensen and   
                Danny L. Yeager   Second- and higher-order convergence in
                                  linear and nonlinear
                                  multiconfigurational Hartree--Fock
                                  theory . . . . . . . . . . . . . . . . . 25--60
              P. Csavinszky and   
                      F. Vosman   Lower bounds to the Weizsäcker correction
                                  in statistical models for the Na atom
                                  with shell structure . . . . . . . . . . 61--64
                 R. D. Poshusta   Nonadiabatic Singer polymal wave
                                  functions for three-particle systems . . 65--77
              H. G. Kümmel   Expectation values and density matrices
                                  in the Coupled-Cluster theory  . . . . . 79--84
             Eisaku Miyoshi and   
              Hiroshi Kashiwagi   Theoretical study of equilibrium Co F
                                  bond distance of CoF$_6^{n-}$ complexes
                                  ($n = 4, 3$, and $2$) in crystals  . . . 85--96
                    M. Hron and   
                      M. Razavy   Some applications of the
                                  Gel'fand--Levitan inverse method in
                                  atomic and molecular physics . . . . . . 97--111
             M. J. Goldberg and   
                    L. J. Massa   Quantum model of coherent X-ray
                                  diffraction: Extension to Bloch orbitals 113--126
                     C. Leubner   The canonical function approach and
                                  diatomic molecules . . . . . . . . . . . 127--130
        Józef Lipi\'nski   On the artificial structure of the water
                                  dimer in the CNDO/2 method . . . . . . . 131--133
                Barry T. Pickup   Book Review: \booktitleQuantum chemistry
                                  literature data base bibliography of ab
                                  initio calculations for 1978--80. By K.
                                  Ohno and K. Morokuma, Elsevier, New
                                  York, 1982. Vol. 12 in Physical Sciences
                                  Data. Price: \$104.75} . . . . . . . . . 135--135
                   Per Siegbahn   Book Review: \booktitlePolyatomic
                                  molecules: Results of ab initio
                                  calculations. By Robert S. Mulliken and
                                  Walter C. Ermler, Academic Press, New
                                  York, 1981. Price: \$49.00}  . . . . . . 135--135
                Barry T. Pickup   Book Review: \booktitleElectrons and
                                  valence: Development of the theory,
                                  1900--25. By Anthony N. Stranges, Texas
                                  A&M University Press, College Station,
                                  1982. Price: \$28.50}  . . . . . . . . . 136--136
                      Anonymous   Announcement . . . . . . . . . . . . . . 137--137
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number 2, August, 1983

               Ivan Huba\vc and   
           Petr \vCársky   Perturbation theory for open-shell
                                  systems: Simulation of the UHF states by
                                  means of the perturbed RHF wave
                                  functions  . . . . . . . . . . . . . . . 141--148
             V. A. Starodub and   
            T. B. Drushlyak and   
                    L. A. Sleta   Electron--phonon coupling detection in
                                  infrared spectra of ion--radical salts
                                  based on dibenztetrathiofulvalen . . . . 149--159
           I. Bálint and   
               M. I. Bán   Comments on energy minimization in
                                  subspaces of coordinates and on
                                  ``chemical hysteresis''  . . . . . . . . 161--167
          Gustavo A. Arteca and   
        Sergio A. Maluendes and   
Francisco M. Fernández and   
              Eduardo A. Castro   Discussion of several analytical
                                  approximate expressions for the
                                  eigenvalues of the bounded harmonic
                                  oscillator and hydrogen atom . . . . . . 169--184
           Michael C. Böhm   Symmetry breaking in the Hartree--Fock
                                  approximation for binuclear transition
                                  metal compounds---a theoretical
                                  investigation based on a variable model
                                  operator . . . . . . . . . . . . . . . . 185--237
                 Piotr Froelich   Book Review: \booktitleElectronic states
                                  of molecular and atom clusters. By
                                  Giuseppe Del Re, Gaston Berthier, and
                                  Josiane Serre. Lecture Notes In
                                  Chemistry No. 13, Springer Verlag,
                                  Berlin, 1980. ISBN 3-540-09738-4. 177
                                  pages  . . . . . . . . . . . . . . . . . 239--239
                      Anonymous   Erratum  . . . . . . . . . . . . . . . . 241--241
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number 3, September, 1983

                Elliott H. Lieb   Density functionals for Coulomb systems  243--277
                    A. I. Panin   Method of recurrent construction of
                                  Löwdin spin-adapted wave functions. III.
                                  Löwdin basis and its permutation
                                  symmetry: Evaluation of overlap
                                  integrals  . . . . . . . . . . . . . . . 279--306
              R. Bonaccorsi and   
                   P. Palla and   
              R. Cimiraglia and   
                      J. Tomasi   On the use of a MO polarized basis for
                                  the analysis of the interaction energy
                                  in molecular interactions: Application
                                  to amine complexes . . . . . . . . . . . 307--316
              Ting-Hua Tang and   
                   Xiao-Yuan Fu   Ab initio studies of hydrogen bond
                                  formation in methyl cyanide or methyl
                                  isocyanide and methanol systems  . . . . 317--325
               Klaus Gustav and   
                 Roland Colditz   Vibronic coupling of electronic states.
                                  III. The definitive breakdown of the CBO
                                  potential picture within the framework
                                  of our model . . . . . . . . . . . . . . 327--332
              Robert J. Swenson   Letter to the Editor: Constraints on
                                  boundary conditions for enclosed systems
                                  due to real energy eigenvalues . . . . . 333--334
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number 4, October, 1983

    Vladimír Kvasni\vcka   Quasidegenerate coupled-cluster approach
                                  with Hermitian model Hamiltonian . . . . 335--344
               A. C. Tanner and   
                Ajit J. Thakkar   Discrete and continuum contributions to
                                  multipole polarizabilities and shielding
                                  factors of hydrogen  . . . . . . . . . . 345--352
                  R. Lavery and   
                 A. Pullman and   
                      Y. K. Wen   On the electrostatic properties of
                                  papain in relation to its enzymatic
                                  activity . . . . . . . . . . . . . . . . 353--371
                  J. Paldus and   
                        E. Chin   Bond length alternation in cyclic
                                  polyenes. I. Restricted Hartree--Fock
                                  method . . . . . . . . . . . . . . . . . 373--394
                  J. Paldus and   
                    E. Chin and   
                     M. G. Grey   Bond length alternation in cyclic
                                  polyenes. II. Unrestricted Hartree--Fock
                                  method . . . . . . . . . . . . . . . . . 395--409
                  R. Pauncz and   
                      J. Paldus   Bond length alternation in cyclic
                                  polyenes. III. Alternant molecular
                                  orbital method . . . . . . . . . . . . . 411--423
                H. Meghezzi and   
              A. Boucekkine and   
                   B. Kolli and   
                       M. Hamdi   Protonation of aminopyrone: a four
                                  centers problem, CNDO/2 versus MNDO
                                  study  . . . . . . . . . . . . . . . . . 425--428
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number 5, November, 1983

                F. Anisimov and   
                   R. Dagys and   
                   A. Sargautis   The electronic structure and properties
                                  of nonmetallic rare earth
                                  monochalcogenides  . . . . . . . . . . . 429--433
               Milan Randic and   
         Wayne L. Woodworth and   
                   Ante Graovac   Unusual random walks . . . . . . . . . . 435--452
            Peter Karadakov and   
            Obis Castaño   Stability properties of closed-shell
                                  restricted Hartree--Fock solutions for
                                  electronic systems in the framework of
                                  the projected Hartree--Fock method and
                                  their utilization  . . . . . . . . . . . 453--477
       Ji\vrí Krechl and   
                   Josef Kuthan   Semiempirical MO study of pyruvate
                                  substrate behavior in the active center
                                  of lactate dehydrogenase . . . . . . . . 479--489
                Nohad Gresh and   
                Bernard Pullman   Theoretical study of the interaction of
                                  tetramethylammonium with double-stranded
                                  oligonucleotides . . . . . . . . . . . . 491--507
               Chen Zhixing and   
                 Hong Ruiyu and   
                     Zhang Yala   Violations of the noncrossing rule due
                                  to special symmetry and alternance . . . 509--519
        J. \vCí\vzek and   
                   E. R. Vrscay   Continued fractions for the Stirling
                                  expansion revisited  . . . . . . . . . . 521--522
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number 6, December, 1983

                  Paul G. Mezey   A molecular geometry invariant property
                                  of energy level set boundaries in $z$
                                  space  . . . . . . . . . . . . . . . . . 523--526
           Alfredo M. Simas and   
            Ajit J. Thakkar and   
           Vedene H. Smith, Jr.   Basis set quality. II. Information
                                  theoretic appraisal of various
                                  $s$-orbitals . . . . . . . . . . . . . . 527--550
                  H. M. Schmidt   On the concept of ``Partitions'' in the
                                  perturbation theory of $n$-electron
                                  systems  . . . . . . . . . . . . . . . . 551--570
            Sherif El-Basil and   
                    A. N. Osman   Ordering of Kekulé structures using
                                  nonadjacent numbers  . . . . . . . . . . 571--592
           Richard E. Brown and   
          Johannes Pieter Colpa   SCF and CI Studies of Hund's rules for
                                  the effects of electronic correlation
                                  and delocalization. I  . . . . . . . . . 593--602
           Mitsuo Takahashi and   
                 Hideo Fukutome   Projected BCS Tamm-Dancoff method for
                                  molecular electronic structures  . . . . 603--621
              Masahiro Iwai and   
                       A. Saika   Electron correlation effects on magnetic
                                  properties of BH . . . . . . . . . . . . 623--626
            Joachim Römelt   A Hermitean reformulation of the
                                  Born--Oppenheimer nonadiabatic coupling
                                  terms for diatomic molecules . . . . . . 627--631
                Kazuhiro Ishida   Calculation in $k$ space of integrals
                                  arising in the theory of van der Waals
                                  forces. II. Formulas for arbitrary atoms 633--649
                G. D. Zeiss and   
                M. A. Whitehead   Shaping the density to fit one-electron
                                  properties: Constrained RHF calculations
                                  on N$_2$, FH, CO, and LiH  . . . . . . . 651--685
             Jacques Bridet and   
Sándor Fliszár and   
               Simone Odiot and   
                    Robert Pick   Ab initio calculation of the heptamer
                                  (NH$_3$)$_7$ as a reasonable starting
                                  point for a description of the ammonia
                                  crystal  . . . . . . . . . . . . . . . . 687--695
                     R. F. Prat   A possible interpretation of atomic
                                  valency as a spontaneously broken
                                  symmetry response  . . . . . . . . . . . 697--706
               M. Takahashi and   
                  J. Paldus and   
            J. \vCí\vzek   Perturbation theory and electron
                                  correlation in extended systems: Cyclic
                                  polyene model  . . . . . . . . . . . . . 707--727
           Per-Olov Löwdin   On the Sanibel coefficients in the
                                  expansion of spin-projected Slater
                                  determinants . . . . . . . . . . . . . . 729--745
              Bernhard Dick and   
            Hans-Joachim Freund   Analysis of bonding properties in
                                  molecular ground and excited states by a
                                  Cohen-type bond order  . . . . . . . . . 747--765
Jr. R. Gáspár and   
        R. Gáspár   Ab initio molecular fragment
                                  calculations with pseudopotentials:
                                  Model peptide studies  . . . . . . . . . 767--771
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 24, Number S10, March 14--16, 1983

             Gita Subba Rao and   
                R. S. Tyagi and   
                   R. K. Mishra   Calculation of the minimum energy
                                  conformations of Di-, Tri-, and
                                  tetrapeptides of glycine using a global
                                  optimization technique . . . . . . . . . 1--4
             Gita Subba Rao and   
              Sudha Mahajan and   
                   R. K. Mishra   Calculation of the minimum energy
                                  conformation of biomolecules using a
                                  global optimization technique. IV.
                                  Preferred conformations and receptor
                                  maps of histamine  . . . . . . . . . . . 5--9
          D. P. Vercauteren and   
                    E. Clementi   Photoionization spectra of B-DNA and
                                  Z-DNA  . . . . . . . . . . . . . . . . . 11--30
                E. Clementi and   
                    G. Corongiu   Monte Carlo study of liquid water with
                                  two- and three-body ab initio potentials 31--41
           B. Vernon Cheney and   
           Dominic A. Zichi and   
               Andrea B. Miller   Electronic and conformational features
                                  of a series of N-protonated benzomorphan
                                  molecules: N-substituent effects on
                                  relative binding at the agonist and
                                  antagonist states of the opioid receptor 43--59
                 George R. Pack   Determination of the distribution and
                                  electric fields of monovalent and
                                  divalent ions about DNA  . . . . . . . . 61--71
                   J. Ladik and   
                    P. Otto and   
                 W. Förner   Some new results in the quantum
                                  mechanical investigation of DNA  . . . . 73--80
                Dan W. Urry and   
Cherayathumadom M. Venkatachalam   A librational entropy mechanism for
                                  elastomers with repeating peptide
                                  sequences in helical array . . . . . . . 81--93
                Paul G. Seybold   Topological influences on the
                                  carcinogenicity of aromatic
                                  hydrocarbons. I. The bay region geometry 95--101
                Paul G. Seybold   Topological influences on the
                                  carcinogenicity of aromatic
                                  hydrocarbons. II. Substituent effects    103--108
               D. Vasilescu and   
                  D. Cabrol and   
                       H. Broch   Conformons in amino acid sequences
                                  typical of collagen: A quantum
                                  mechanical study . . . . . . . . . . . . 109--122
       Peter R. C. Gascoyne and   
        Martyn C. R. Symons and   
             Jane A. Mclaughlin   Spontaneous electron transfer in the
                                  reaction between methylgiyoxal and
                                  methylamine  . . . . . . . . . . . . . . 123--132
               Stephen Bone and   
                  Ronald Pethig   Cyclodextrins as model systems for the
                                  study of proton transport  . . . . . . . 133--141
            Thomas E. Cross and   
                  Ronald Pethig   Microwave studies of the interaction of
                                  DNA and water in the temperature range
                                  90--300K . . . . . . . . . . . . . . . . 143--152
                  Paul G. Mezey   An approach to conformation analysis on
                                  multidimensional potential surfaces  . . 153--160
                Herbert A. Pohl   Cellular spin resonance: A new method
                                  for determining the dielectric
                                  properties of living cells . . . . . . . 161--174
           Anne-Marie Sapse and   
                   Grace Snyder   Theoretical calculations of properties
                                  of some nitrosoureas . . . . . . . . . . 175--179
             Michael Levitt and   
           Christian Sander and   
                 Peter S. Stern   The normal modes of a protein: Native
                                  bovine pancreatic trypsin inhibitor  . . 181--199
              Gilda H. Loew and   
         Michael T. Poulsen and   
              Dale Spangler and   
             Elizabeth Kirkjian   Mechanistic structure--activity studies
                                  of carcinogenic dialkylnitrosamines  . . 201--213
                Nohad Gresh and   
                Alberte Pullman   Theoretical study of the $2 \colon 1$
                                  Mg$^{2+}$ and Ca$^{2+}$ complexes of
                                  ionophore A23187 . . . . . . . . . . . . 215--229
              M. J. Scanlan and   
              I. H. Hillier and   
              E. E. Hodgkin and   
           R. P. Sidebotham and   
              C. M. Warwick and   
                   R. H. Davies   Prediction of bond length variation in
                                  classical $\beta$-lactam structures and
                                  enzymatic ring instability . . . . . . . 231--249
            Ratna S. Phadke and   
              H. M. Sonawat and   
                  Girjesh Govil   Electron delocalization during the
                                  oxidation-reduction cycle of FAD and
                                  NAD: A quantum chemical approach to the
                                  design of coenzyme-immobilized bioanode
                                  for biochemical fuel cells . . . . . . . 251--262
            Charles M. Cook and   
             Richard H. Lee and   
                Leland C. Allen   Electronic roles of active site residues
                                  in the catalysis and inhibition of
                                  carbonic anhydrase . . . . . . . . . . . 263--276
          Giorgina Corongiu and   
          Sandro L. Fornili and   
                Enrico Clementi   Hydration of agarose double helix: A
                                  Monte Carlo simulation . . . . . . . . . 277--291
      Aleksander P. Mazurek and   
                 Sid Topiol and   
            Harel Weinstein and   
                    Roman Osman   Theoretical studies on the activation
                                  mechanism of the histamine
                                  H$_2$-receptor: The guanidine
                                  substitution and its role in the partial
                                  agonism of N(alpha)-guanylhistamine  . . 293--300
           M. Sundaralingam and   
                      S. T. Rao   Why is DNA polymorphic while RNA is not? 301--308
            Harel Weinstein and   
               Saul Maayani and   
        Barak Pazhenchevsky and   
              Carol Venanzi and   
                    Roman Osman   Molecular determinants for recognition
                                  of phencyclidine derivatives at
                                  muscarinic cholinergic receptors . . . . 309--320
             W. A. Sokalski and   
                 A. Sawaryn and   
                   H. Chojnacki   Catalytic activity of the first
                                  solvation shell in the CO$_2$ hydration
                                  reaction . . . . . . . . . . . . . . . . 321--329
                T. Georgian and   
                  G. L. Findley   Hamiltonian formulations of chemical
                                  kinetics . . . . . . . . . . . . . . . . 331--338
                   G. Kluge and   
                   G. Kania and   
               F. Achenbach and   
                E. Lippmann and   
                   I. Novak and   
                     L. Klasinc   Photoelectron spectroscopy of
                                  heterocycles: Ortho-disubstituted
                                  quinoxalines . . . . . . . . . . . . . . 339--347
              A. S. Prakash and   
                I. S. Zegar and   
                 M. Shahbaz and   
                 P. R. Lebreton   Stereoelectronic aspects of the
                                  intercalative binding of
                                  benz[a]anthracene metabolite models to
                                  DNA  . . . . . . . . . . . . . . . . . . 349--356
              Colin Thomson and   
                 Richard Brandt   Theoretical investigations of the
                                  structure of potential inhibitors of the
                                  enzyme glyoxalase-I  . . . . . . . . . . 357--373
           Joyce J. Kaufman and   
            Walter S. Koski and   
            P. C. Hariharan and   
              Jack Crawford and   
            David M. Garmer and   
             Louis Chan-Lizardo   Prediction of toxicology and
                                  pharmacology based on model toxicophores
                                  and pharmacophores using the new
                                  TOX-MATCH--PHARM-MATCH program . . . . . 375--415
       Per-Olov Löwdin and   
                 Michael Zerner   Introduction . . . . . . . . . . . . . . vii--vii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . i--i
                 Gunnar Wijkman   Opening remarks  . . . . . . . . . . . . IX--X

International Journal of Quantum Chemistry
Volume 24, Number S17, March 3--12, 1983

             David A. Micha and   
           Per-Olov Löwdin   Introduction, Part I . . . . . . . . . . 1--1
                 Gunnar Wijkman   Opening address  . . . . . . . . . . . . 3--4
                 David R. Bates   Scientific reminiscences . . . . . . . . 5--32
                   R. Mccarroll   The molecular model of electronic
                                  transitions in atom--atom collisions:
                                  Successes and shortcomings . . . . . . . 33--35
                    J. B. Delos   Quantum theory of slow atomic collisions 37--48
                    R. E. Olson   Ionic--covalent collision interactions   49--64
              Albert P. Hickman   Collisional phenomena involving Rydberg
                                  atoms  . . . . . . . . . . . . . . . . . 65--76
              Donald G. Truhlar   Recent progress in atomic and molecular
                                  collisions and the interface with
                                  electronic structure theory  . . . . . . 77--87
              Vincent McKoy and   
                Diane Lynch and   
             Robert R. Lucchese   Dynamics of molecular photoionization
                                  processes  . . . . . . . . . . . . . . . 89--100
                    J. E. Bloor   Overlapping spheres continuum
                                  multiple-scattering X$\alpha$
                                  calculations of elastic cross sections
                                  in electron-molecule scattering  . . . . 101--112
         Erkki Brändas and   
                 Piotr Froelich   Rigorous determination of cross sections
                                  via complex transformations  . . . . . . 113--116
              Magnus Rittby and   
               Nils Elander and   
             Erkki Brändas   Complex rotated Titchmarsh--Weyl theory:
                                  A review and some recent results . . . . 117--126
             A. E. S. Green and   
           P. F. Schippnick and   
                      D. E. Rio   Reactive hydrogen--oxygen collisions in
                                  combustion and radiolysis  . . . . . . . 127--136
                  Paul G. Mezey   The differentiable manifold model of
                                  quantum-chemical reaction networks . . . 137--152
                 David A. Micha   Variational determination of
                                  self-consistent interactions in atomic
                                  collisions . . . . . . . . . . . . . . . 153--161
         Grazyna Staszewska and   
          David W. Schwenke and   
              Donald G. Truhlar   Optical model for electron scattering by
                                  Ar at 30--3000eV: Test of the adiabatic
                                  model for charge polarization and a
                                  quasi-free scattering model for
                                  inelastic effects  . . . . . . . . . . . 163--176
           Koichi Yamashita and   
                   Tokio Yamabe   The intrinsic reaction coordinate
                                  approach in polyatomic reaction dynamics 177--189
              David W. Norcross   Review of electron-molecule scattering   191--191
          P. K. Swaminathan and   
                 David A. Micha   Molecular photodissociation by visible
                                  and ultraviolet radiation: Time
                                  evolution and state-to-state cross
                                  sections . . . . . . . . . . . . . . . . 192--192
             Larry P. Davis and   
                Almon G. Turner   1-nitropropene: A model compound for the
                                  theoretical study of TNT decomposition   193--193
         Eduardo Vilallonga and   
                 David A. Micha   Asymptotic expansions of
                                  time-correlation functions for energy
                                  transfer in molecular collisions . . . . 194--194
         Charles A. Weatherford   Vibrational resonances in the
                                  frame-transformation theory of
                                  electron-H$_2$ scattering  . . . . . . . 195--195
               Joyce J. Kaufman   Ab-initio potential energy functions for
                                  scattering from energy-partitioned
                                  ab-initio SCF intermolecular energies
                                  plus dispersion  . . . . . . . . . . . . 197--198
            Yngve Öhrn and   
           Per-Olov Löwdin   Introduction, Part II  . . . . . . . . . 199--199
                 John Avery and   
                    Zhen-Yi Wen   Matrix elements of a many-particle
                                  Hamiltonian evaluated using
                                  hyperspherical coordinates . . . . . . . 201--206
                  R. E. Coffman   A general approximation to the
                                  two-center exchange integral between
                                  complex STOS . . . . . . . . . . . . . . 207--216
                C. L. Davis and   
                   E. N. Maslen   Series wave functions for the helium
                                  atom . . . . . . . . . . . . . . . . . . 217--225
                N. L. Allan and   
                    N. H. March   Compton profile, $(e, 2 e)$ studies, and
                                  ``atoms in molecules'' . . . . . . . . . 227--240
              Hiroshi Nakatsuji   Cluster expansion of the wave function.
                                  Ionization and excitation spectra of NO
                                  radical studied by the SAC and SAC--CI
                                  theory . . . . . . . . . . . . . . . . . 241--255
                    Peter Pulay   Variational formulation and gradient
                                  evaluation for coupled electron pair
                                  approximations: A model study  . . . . . 257--263
      Geerd H. F. Diercksen and   
         Björn O. Roos and   
              Andrzej J. Sadlej   Electron correlation and properties of
                                  many-electron systems  . . . . . . . . . 265--288
             Paul G. Jasien and   
            Clifford E. Dykstra   The significance of double substitutions
                                  in well-correlated electronic wave
                                  functions  . . . . . . . . . . . . . . . 289--296
                B. G. Adams and   
                   K. Jankowski   A study of quasidegeneracy effects in
                                  the be-isoelectronic series  . . . . . . 297--306
              John A. Pople and   
          Michael J. Frisch and   
              Brian T. Luke and   
             J. Stephen Binkley   A Mòller--Plesset study of the energies
                                  of AH$_n$ molecules (A $=$ Li to F)  . . 307--320
         E. J. Brändas and   
           G. L. Bendazzoli and   
                    F. Ortolani   Size extensivity corrections to a
                                  multireference CI by means of a
                                  random-phase average procedure . . . . . 321--329
              J. S. Binkley and   
                   M. J. Frisch   ab initio determination of bond
                                  dissociation energies: The first-row
                                  diatomics CO, N$_2$, NO, O$_2$, and
                                  F$_2$  . . . . . . . . . . . . . . . . . 331--337
      L. Smentek-Mielczarek and   
                   K. Jankowski   Effect of electron correlation on the
                                  forced electric-dipole transition
                                  probabilities in f$^N$ systems. III.
                                  Some aspects of the mechanism of
                                  hypersensitive transitions . . . . . . . 339--346
                Yoon S. Lee and   
             Rodney J. Bartlett   A multireference many-body perturbation
                                  theory study of Be $+$ H$_2$
                                  $\rightarrow$ BeH$_2$  . . . . . . . . . 347--356
              Walter B. England   Ordinary field-theoretic methods for
                                  self-consistent wave functions which
                                  describe bond formation and
                                  dissociation. III. The commutative
                                  coupling approximation . . . . . . . . . 357--365
                   M. Trsic and   
                  W. G. Laidlaw   The use of the Hartree--Fock--Slater
                                  eigenvalues to estimate excitation and
                                  ionization energies in sulfur--nitrogen
                                  compounds  . . . . . . . . . . . . . . . 367--374
        W. Andrzej Sokalski and   
            Szczepan Roszak and   
           Alfred H. Lowrey and   
            P. C. Hariharan and   
            Walter S. Koski and   
           Joyce J. Kaufman and   
              Richard S. Miller   Crystal structure studies using
                                  ab-initio potential functions from
                                  partitioned ab-initio MODPOT/VRDDO SCF
                                  energy calculations. I. N$_2$ and CO$_2$
                                  test cases. II. Nitromethane,
                                  CH$_3$NO$_2$ . . . . . . . . . . . . . . 375--391
                   A. Palma and   
                     J. Morales   Franck--Condon factors and ladder
                                  operators. I. Harmonic oscillator  . . . 393--400
           William L. Luken and   
          Joseph M. Leonard and   
              John C. Culberson   Application of the saddle-point
                                  variational method to
                                  self-consistent-field wave functions . . 401--405
            S. A. Alexander and   
             Carol Mcdonald and   
                   F. A. Matsen   Ab initio surfaces of singlet and
                                  triplet methylene  . . . . . . . . . . . 407--414
             Henry A. Kurtz and   
               Brian Weiner and   
  Hans Jòrgen Aa. Jensen   The polarization propagator based on an
                                  AGP state: Theory and application to the
                                  helium atom  . . . . . . . . . . . . . . 415--423
                     G. G. Hall   Reactions in the liquid phase  . . . . . 425--429
              N. R. Kestner and   
               M. D. Newton and   
                  T. L. Mathers   Potential energy calculations for
                                  various water dimer configurations . . . 431--439
                  M. Barysz and   
            N. Trinajsti\'c and   
                     J. V. Knop   On the similarity of chemical structures 441--451
                  Paul G. Mezey   Inequalities and homotopy relations in
                                  reaction topology  . . . . . . . . . . . 453--460
                 E. Deumens and   
                  L. Lathouwers   Highly accurate solutions of generator
                                  coordinate nuclear motion equations  . . 461--469
          Erik W. Thulstrup and   
                    Josef Michl   Optical spectroscopy on partially
                                  oriented samples . . . . . . . . . . . . 471--482
          Armando C. Ferraz and   
           José R. Leite   Variational cellular model of the energy
                                  bands of silicon . . . . . . . . . . . . 483--490
               R. D. Etters and   
                A. A. Helmy and   
                     K. Kobashi   Ground-state structural and magnetic
                                  properties of solid $\alpha$ and
                                  $\beta$-O$_2$  . . . . . . . . . . . . . 491--499
               John E. Harriman   Density matrix and density functional
                                  theory with a Gaussian wavepacket basis  501--515
              W. L. Clinton and   
            C. A. Frishberg and   
             M. J. Goldberg and   
                L. J. Massa and   
                 P. A. Oldfield   Density matrix model for coherent X-ray
                                  diffraction: Study of experimental
                                  factors related to idempotency . . . . . 517--525
                    D. Bagayoko   Contraction of Gaussian basis sets and
                                  the total energy of fcc copper . . . . . 527--535
                  P. Csavinszky   Variational calculation of the potential
                                  resulting from a localized arbitrary
                                  spherically symmetric charge
                                  distribution . . . . . . . . . . . . . . 537--540
               John A. Moriarty   Generalized pseudopotential theory of
                                  $d$-band metals  . . . . . . . . . . . . 541--554
                D. J. Klein and   
                W. A. Seitz and   
          M. A. Garcia-Bach and   
               J. M. Picone and   
                     D. C. Foyt   Variational localized-site cluster
                                  expansions. XI. Coherent state
                                  derivation of effective Heisenberg
                                  Hamiltonians . . . . . . . . . . . . . . 555--571
                C. P. Flynn and   
                     A. B. Kunz   Recent results for excitonic processes
                                  in the spectra of metals and alloys  . . 573--582
                Marvin L. Cohen   Fifty years of pseudopotentials  . . . . 583--595
                 C. B. Duke and   
                     W. K. Ford   The electronic structure of polymers:
                                  Relation to molecular architecture . . . 597--608
             J. W. Mintmire and   
                    C. T. White   Theoretical photoelectron cross sections
                                  for chain polymers . . . . . . . . . . . 609--612
                Ron Shepard and   
            Raymond A. Bair and   
            Robert A. Eades and   
           Albert F. Wagner and   
           Michael J. Davis and   
        Lawrence B. Harding and   
           Thom H. Dunning, Jr.   Quantum chemical calculations using the
                                  Floating Point Systems, Inc. Model 164
                                  attached processor . . . . . . . . . . . 613--622
                  A. Barry Kunz   A series of tests of small- and
                                  medium-scale computers commonly used for
                                  computations by solid-state theorists
                                  and quantum chemists . . . . . . . . . . 623--627
                 J. V. Knop and   
               K. Szymanski and   
                N. Trinajsti\'c   Computers of tomorrow  . . . . . . . . . 629--642
           Cary Chabalowski and   
            P. C. Hariharan and   
           Joyce J. Kaufman and   
                 Robert Buenker   Ab-initio multireference CI calculations
                                  on CH$_3$NO$_2$ confirm earlier
                                  preliminary GVB and MCSCF/CI results
                                  that HNO$_2$ and CH$_3$NO$_2$ have
                                  multiconfiguration ground electronic
                                  states even at equilibrium geometry as
                                  well as multiconfiguration excited
                                  states . . . . . . . . . . . . . . . . . 643--644
            Joseph T. Golab and   
            Danny L. Yeager and   
          Poul Jòrgensen   Proper characterization of MCSCF
                                  stationary points  . . . . . . . . . . . 645--645
                     David Emin   Small-polaron formation and motion . . . 647--647
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 25, Number 1, January, 1984

              Pekka Pyykkö   Introduction . . . . . . . . . . . . . . 1--2
                      J. Sucher   Foundations of the relativistic theory
                                  of many-electron bound states  . . . . . 3--21
                    I. P. Grant   Relativistic atomic structure theory:
                                  Some recent work . . . . . . . . . . . . 23--46
                 Z. B. Rudzikas   Relativistic studies of atoms and ions
                                  with complex configurations  . . . . . . 47--55
          V. \vC. \vSimonis and   
           J. M. Kaniauskas and   
                 Z. B. Rudzikas   Isospin basis for atoms in relativistic
                                  approximation  . . . . . . . . . . . . . 57--62
            U. I. Safronova and   
               T. A. Tsirekidze   Relativistic calculation of
                                  autoionization widths of $1s 2s 2p_j J$,
                                  $1s 2s^2$$^2S_{1/2}$, and $1s 2p_J^2
                                  p_j^\prime J$ levels . . . . . . . . . . 63--68
              A. K. Pokleba and   
                U. I. Safronova   $1/Z$ perturbation theory for
                                  calculation of line strengths in the
                                  neon isoelectronic sequence  . . . . . . 69--75
                J. Migdalek and   
                   W. E. Baylis   Core polarization and relativistic
                                  effects competition in the first
                                  ionization potentials for some systems
                                  in the Cu, Ag, and Au isoelectronic
                                  sequences  . . . . . . . . . . . . . . . 77--77
                     John Avery   Use of the $S$-matrix in the
                                  relativistic treatment of resonance
                                  energy transfer  . . . . . . . . . . . . 79--96
                  B. Fricke and   
                A. Rosén   Collision systems  . . . . . . . . . . . 97--105
              Werner Kutzelnigg   Basis set expansion of the Dirac
                                  operator without variational collapse    107--129
              Kenneth S. Pitzer   Relativistic calculations of
                                  dissociation energies and related
                                  properties . . . . . . . . . . . . . . . 131--148
                   Luis R. Kahn   Electronic structure of molecules using
                                  one-component wave functions and
                                  relativistic effective core potentials   149--183
                D. E. Ellis and   
                  G. L. Goodman   Self-consistent Dirac--Slater
                                  calculations for molecules and embedded
                                  clusters . . . . . . . . . . . . . . . . 185--200
               Sven Larsson and   
          Lars-Fride Olsson and   
              Arne Rosén   Electronic structure of the
                                  PdCl$_4^{2-}$ and PtCl$_4^{2-}$ ions . . 201--209
          Lawrence L. Lohr, Jr.   Electronegativity equalization and the
                                  electronic structure of polyhedral
                                  clusters of main-group atoms . . . . . . 211--221
                   A. Viste and   
                 P. Pyykkö   Spin-orbit excitation in the system I +
                                  I$_2$: Relativistically parameterized
                                  extended-Hückel calculations  . . . . . . 223--231
           N. Egede Christensen   Relativistic band structure calculations 233--261
               J. Von Boehm and   
             H. M. Isomäki   Relativistic corrections to the valence
                                  and conduction band edges of anisotropic
                                  semiconductors . . . . . . . . . . . . . 263--263
                      Anonymous   Announcement. International academy of
                                  quantum molecular sciences . . . . . . . 273--273
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 25, Number 2, February, 1984

             Eugene S. Kryachko   On construction of diatomic potential
                                  energy functions . . . . . . . . . . . . 277--291
        Padeleimon Karafiloglou   Analytical MO study of the
                                  singlet--triplet coupling in xylylenes   293--308
              R. L. Flurry, Jr.   Groups of simple graphs  . . . . . . . . 309--320
                       Roy Kari   Parametrization and comparative analysis
                                  of the BFGS optimization algorithm for
                                  the determination of optimum linear
                                  coefficients . . . . . . . . . . . . . . 321--329
               Besnik Sykja and   
              Jean-Louis Calais   Gap equations for molecular systems  . . 331--346
                Toshikatsu Koga   Momentum density interpretation of the
                                  H(1s)--H$^+$ long-range force  . . . . . 347--354
          Joseph M. Leonard and   
               William L. Luken   Calculation of localized molecular
                                  orbitals . . . . . . . . . . . . . . . . 355--365
                Steef de Bruijn   Analysis of the inadequacies of some
                                  semi-empirical MO methods as theories of
                                  structure and reactivity . . . . . . . . 367--390
                  D. Schuch and   
                K.-M. Chung and   
                    H. Hartmann   Nonlinear Schrödinger-type field equation
                                  for the description of dissipative
                                  systems. II. Frictionally damped motion
                                  in a magnetic field  . . . . . . . . . . 391--410
         Raymond A. Poirier and   
             Raymond Daudel and   
                Roy E. Kari and   
              Imre G. Csizmadia   Ab initio calculations on
                                  sulfur-containing compounds. II.
                                  One-electron properties of H$_2$S  . . . 411--421
                  J. Paldus and   
                   M. Takahashi   Bond length alternation in cyclic
                                  polyenes. IV. Finite-order perturbation
                                  theory approach  . . . . . . . . . . . . 423--443
     Andrew T. Pudzianowski and   
                  Gilda H. Loew   Mechanistic studies of oxene reactions
                                  with organic substrates: Reaction paths
                                  on MNDO enthalpy surfaces---models for
                                  cytochrome P450 oxidations . . . . . . . 445--445
              William J. Taylor   Rayleigh--Schrödinger perturbation theory
                                  for many-electron systems with
                                  partitioning of configurations by orders
                                  of excitation  . . . . . . . . . . . . . 447--447
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 25, Number 3, March, 1984

                  Piotr Piecuch   Spherical tensor theory of long-range
                                  interactions between two molecules . . . 449--473
                R. Lochmann and   
                     Th. Weller   Calculation of systems involving strong
                                  delocalized bonds within a modified
                                  PCILO framework. I. Valence-bond PCILO
                                  method . . . . . . . . . . . . . . . . . 475--481
           Michel Pelissier and   
             Ernest R. Davidson   Frozen orbital effects in the
                                  computation of excitation energies of
                                  the iron atom  . . . . . . . . . . . . . 483--491
       Patricia R. Laurence and   
                 Peter Politzer   Some reactive properties of
                                  chlorooxirane, a likely carcinogenic
                                  metabolite of vinyl chloride . . . . . . 493--502
            B. Jönsson and   
                  S. Romano and   
              G. Karlström   Quantum-mechanical and statistical
                                  mechanical studies of the torsional
                                  barrier of H$_2$O$_2$ in aqueous
                                  solution . . . . . . . . . . . . . . . . 503--514
              J. C. Facelli and   
              C. G. Giribet and   
                R. H. Contreras   A theoretical study of medium effects on
                                  the transmission mechanisms of the Fermi
                                  contact term of spin--spin coupling
                                  constants in the acetamide molecule  . . 515--525
              Akinori Sarai and   
                   Minoru Saito   Theoretical studies on the interaction
                                  of proteins with base pairs. I. Ab
                                  initio calculation for the effect of
                                  H-bonding interaction of proteins on the
                                  stability of adenine--uracil pair  . . . 527--533
                Dai-Kai Pan and   
                Bang-Rong Zhang   Theoretical calculation of vertical
                                  ionization potentials of B$_2$H$_6$ by
                                  means of $\Delta E_{\rm SCF}$ procedures 535--542
              Josef Kalcher and   
              Alexander Sax and   
              Gottfried Olbrich   Ab initio and pseudopotential
                                  calculations on the singlet and triplet
                                  states of the disilyne isomers . . . . . 543--552
                M. D. Gould and   
                 G. S. Chandler   Unitary group approach to the
                                  many-electron problem. I. Matrix element
                                  evaluation and shift operators . . . . . 553--601
                M. D. Gould and   
                 G. S. Chandler   Unitary group approach to the
                                  many-electron problem. II. Adjoint
                                  tensor operators for U (n) . . . . . . . 603--633
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 25, Number 4, April, 1984

             Eugene S. Kryachko   Four-dimensional density and energy
                                  density functional . . . . . . . . . . . 637--644
         Serge A. Beznosjuk and   
             Eugene S. Kryachko   Density functional theory: Approximating
                                  quasiparticle density functional . . . . 645--651
             Chia-Chung Sun and   
                 Xue-Qui Li and   
                   Au-Chin Tang   Lie algebra and unitarily invariant
                                  decomposition of Hermitian operators . . 653--666
         Imre Bálint and   
    Miklós I. Bán   A procedure for determining reaction
                                  paths and saddle points  . . . . . . . . 667--675
                 A. Requena and   
           J. Zuñiga and   
                 R. Peña   Vibrational--rotational levels of
                                  diatomic RKR potentials  . . . . . . . . 677--686
               Klaus Gustav and   
                 Roland Colditz   Vibronic coupling of electronic states.
                                  IV. Harmonic CBO potentials with equal
                                  minima positions---the influence of
                                  different vibronic coupling strengths on
                                  the electronic absorption and emission
                                  spectra containing a longest-wavelength
                                  electronically forbidden transition  . . 687--697
                 Suqian Jin and   
                  Ruozhuang Liu   Quantum-chemical study of electrophilic
                                  addition reaction of iodine to ethylene  699--705
                   Ruben Pauncz   New derivation of the
                                  Waller--Hartree--Fock spatial wave
                                  function . . . . . . . . . . . . . . . . 707--713
             Josep M. Riera and   
            Josep Mariné   Chemical shifts calculation in a CNDO
                                  framework. I. Formulation and analysis
                                  of the model . . . . . . . . . . . . . . 715--721
           Michel Pelissier and   
             Ernest R. Davidson   Bonding in alkali metal homonuclear
                                  diatomics  . . . . . . . . . . . . . . . 723--731
              Villiam Klimo and   
                   Josef Ti\vno   Study of potential curves by UHF-type
                                  methods. VI. Spin-extended Hartree--Fock
                                  method . . . . . . . . . . . . . . . . . 733--742
                 Anil Saran and   
               C. L. Chatterjee   Molecular orbital studies on the
                                  structure of nucleoside analogs. IV.
                                  Conformation of 3-deazapurine
                                  nucleosides  . . . . . . . . . . . . . . 743--752
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 25, Number 5, May, 1984

                  Marek Fraczak   Statistical representation of atomic
                                  systems structure. I. Total binding
                                  energy as a function of the relative
                                  information content  . . . . . . . . . . 755--766
                    A. I. Panin   Method of recurrent construction of
                                  Löwdin spin-adapted wave functions. IV.
                                  Matrix element evaluation problem  . . . 767--793
          Lawrence J. Dunne and   
             George M. Bell and   
                  Leon L. Combs   Molecular theory of critical phenomena
                                  in aliphatic carboxylic acid monolayers  795--808
           Kalyan Kumar Das and   
         Debashis Mukherjee and   
Sankar Prasad Bhattacharyya and   
Debendra Madhab Bhattacharyya and   
                 Priyotosh Khan   Convergence problems in SCF
                                  calculations: Further applications of a
                                  new technique based on the use of
                                  inverse Fock operator  . . . . . . . . . 809--816
           Michael C. Böhm   The band structure of
                                  porphyrinatonickel(II). A semiempirical
                                  crystal orbital study based on the
                                  tight-binding formalism  . . . . . . . . 817--851
                  Paul G. Mezey   A general formulation of the ``quantum
                                  chemical le Chatelier principle''  . . . 853--861
            M. Defranceschi and   
                   M. Suard and   
                    G. Berthier   Numerical solution of Hartree--Fock
                                  equations for a polyatomic molecule:
                                  Linear H$_3$ in momentum space . . . . . 863--867
          Joanne Bauer, Sr. and   
                 Peter Politzer   The effect of an epoxide--nucleophile
                                  reaction upon hydrogen bonding involving
                                  the nucleophile  . . . . . . . . . . . . 869--879
                 G. G. Hall and   
                    C. M. Smith   Fitting electron densities of molecules  881--890
              Edward J. Shipsey   Asymptotic analysis of exchange
                                  interactions . . . . . . . . . . . . . . 891--914
          Jeremiah N. Silverman   Generalized Hellmann--Feynman and
                                  curvature theorems in classical and
                                  quantum mechanics  . . . . . . . . . . . 915--928
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 25, Number 6, June, 1984

              P. Lazzeretti and   
                   E. Rossi and   
                      R. Zanasi   Singularities of magnetic-field induced
                                  electron current density: a study of the
                                  ethylene molecule  . . . . . . . . . . . 929--940
                A. W. Niukkanen   Fourier transforms of atomic orbitals.
                                  I. Reduction to four-dimensional
                                  harmonics and quadratic transformations  941--955
                A. W. Niukkanen   Fourier transforms of atomic orbitals.
                                  II. Convolution theorems . . . . . . . . 957--964
              Atri Mukhopadhyay   On the use of spin graphs for spin
                                  adapting many-body perturbation theory   965--1002
               S. Ramasesha and   
                     Z. G. Soos   Diagrammatic valence-bond theory for
                                  finite model Hamiltonians  . . . . . . . 1003--1021
Francisco M. Fernández and   
          Gustavo A. Arteca and   
              Eduardo A. Castro   Calculation of bound-state energies from
                                  a variational functional method  . . . . 1023--1033
           Alfredo M. Simas and   
       Vedene H. Smith, Jr. and   
                    Per Kaijser   The nodal structure of the momentum
                                  distributions of molecules . . . . . . . 1035--1044
             Chia-Chung Sun and   
                 Xue-Qui Li and   
                   Au-Chin Tang   On the unitarily invariant decomposition
                                  of Hermitian operators . . . . . . . . . 1045--1054
                R. Lochmann and   
                 Th. Weller and   
              H.-J. Köhler   A modified PCILO framework using the
                                  CNDO /Boyd--Whitehead parametrization    1055--1060
                R. Lochmann and   
                     Th. Weller   Calculation of periodic molecular
                                  systems with perturbed periodicity
                                  within the PCILO framework. II. Model
                                  systems  . . . . . . . . . . . . . . . . 1061--1067
                 John Avery and   
                    Wen Zhen-Yi   A formulation of the quantum-mechanical
                                  many-body problem in terms of
                                  hyperspherical coordinates . . . . . . . 1069--1087
                M. D. Gould and   
                 G. S. Chandler   Unitary group approach to the
                                  many-electron problem. III. Matrix
                                  elements of spin-dependent Hamiltonians  1089--1109
                 R. D. Kent and   
                 M. Schlesinger   Unitary group approach to crystal field
                                  theory: Projection operator approach . . 1111--1121
              P. Lazzeretti and   
                   E. Rossi and   
                      R. Zanasi   Magnetic properties and induced current
                                  density in acetylene . . . . . . . . . . 1123--1134
                Jack Simons and   
          Poul Jòrgensen   Geometrical derivatives of dipole
                                  moments and polarizabilities . . . . . . 1135--1150
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 26, Number 1, July, 1984

               Xavier Gadea and   
              Daniel Maynau and   
              Jean-Paul Malrieu   Effective valence bond Hamiltonian for
                                  the cations of conjugated hydrocarbons   1--20
        Stanislav Böhm and   
                   Josef Kuthan   An ab initio LCAO--MO study of the
                                  substituent effect in benzenoid systems:
                                  Meta- and para-substituted benzoic acids 21--33
          Yuri Yu. Dmitriev and   
             Björn O. Roos   Theory and computational methods for
                                  studies of nonlinear phenomena in laser
                                  spectroscopy. I. General formalism . . . 35--49
         Björn O. Roos and   
          Yuri Yu. Dmitriev and   
                  Matti Hotokka   Theory and computational methods for
                                  studies of nonlinear phenomena in laser
                                  spectroscopy. II. Calculations of
                                  steady-state wave functions  . . . . . . 51--68
             Milan Randi\'c and   
               Michael I. Davis   Symmetry properties of chemical graphs.
                                  VI. Isomerizations of octahedral
                                  complexes  . . . . . . . . . . . . . . . 69--89
                A. M. Sapse and   
                  C. S. Russell   Ab initio calculations of
                                  guanidinium--carboxylate interaction . . 91--99
               B. T. Pickup and   
                A. Mukhopadhyay   A unitary group formulation of many-body
                                  theory: The spin-shift formalism . . . . 101--123
          Atri Mukhopadhyay and   
                Barry T. Pickup   A unitary group formulation of many-body
                                  theory: Diagram systematics and use of
                                  the spin shifts  . . . . . . . . . . . . 125--143
        L. C. Balbás and   
               M. L. Zorita and   
                   J. A. Alonso   Relation between total energy,
                                  electronic potential at the nucleus, and
                                  chemical potential of positive ions  . . 145--149
                       I. Mayer   Bond order and valence: Relations to
                                  Mulliken's population analysis . . . . . 151--154
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 26, Number 2, August, 1984

            Ajit J. Thakkar and   
             A. N. Tripathi and   
           Vedene H. Smith, Jr.   Anisotropic electronic intracule
                                  densities for diatomics  . . . . . . . . 157--166
              Andrzej Le\'s and   
            S\lawomir Grabowski   Hydration of GABA and of the
                                  GABA$\cdot$ZN$^{2+}$ complex: A Monte
                                  Carlo simulation study . . . . . . . . . 167--181
               Rifaat Hilal and   
               Hussein Moustafa   Electronic structure of the peptide
                                  linkage. I. Equilibrium geometry and
                                  electronic properties of formhydroxamic
                                  acid . . . . . . . . . . . . . . . . . . 183--196
                 Roberto Dovesi   Ab initio Hartree--Fock approach to the
                                  study of polymers: Application to
                                  polyacetylenes . . . . . . . . . . . . . 197--212
           Ludwik Adamowicz and   
             Rodney J. Bartlett   New efficient numerical method for
                                  solving pair correlation equations for
                                  diatomic molecules . . . . . . . . . . . 213--221
           Anne-Marie Sapse and   
               Louis Osorio and   
                   Grace Snyder   Ab initio studies of negative
                                  ion-molecule(s) clusters present in the
                                  atmosphere. II. OH$^-$ (H$_2$O)$_n$ for
                                  $n = 0, 2, 3, 4$ . . . . . . . . . . . . 223--230
           Anne-Marie Sapse and   
               Louis Osorio and   
                   Grace Snyder   Ab initio studies of negative
                                  ion-molecule(s) clusters present in the
                                  atmosphere. III. OH$^-$(CO$_2$)$_n$ for
                                  $n = 1, 2$ . . . . . . . . . . . . . . . 231--236
          Diane C. Rawlings and   
         Ernest R. Davidson and   
               Martin Gouterman   Theoretical invstigations of the
                                  electronic states of porphyrins. I.
                                  Basis set development and predicted
                                  spectrum of pyrrole  . . . . . . . . . . 237--250
          Diane C. Rawlings and   
         Ernest R. Davidson and   
               Martin Gouterman   Theoretical investigations of the
                                  electronic states of porphyrins. II.
                                  Normal and hyper phosphorus porphyrins   251--274
         Trygve U. Helgaker and   
                Jan Almlöf   A second-quantization approach to the
                                  analytical evaluation of response
                                  properties for perturbation-dependent
                                  basis sets . . . . . . . . . . . . . . . 275--291
                Yves G. Smeyers   Book Review: \booktitleETO multicenter
                                  molecular integrals. Edited by Charles
                                  A. Weatherford and Herbert W. Jones, D.
                                  Reidel P., Dordrecht, Holland, 1982.
                                  ISBN 90-277-1488-6 . . . . . . . . . . . 293--293
          Osvaldo Goscinski and   
              Jean-Louis Calais   Löwdin lectures . . . . . . . . . . . . . 295--295
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 26, Number 3, September, 1984

                      P. Herzig   Clebsch--Gordan coefficients for the
                                  group chains $O \supset T \supset D_2$
                                  and $T_d \supset T \supset D_2$ by the
                                  method of projective representations . . 297--312
                       M. Esser   Direct MRCI method for the calculation
                                  of relativistic many-electron
                                  wavefunctions. I. General formalism  . . 313--338
             \.Ilker Özkan   General harmonic oscillator integrals by
                                  the operator method  . . . . . . . . . . 339--347
               M. Takahashi and   
                      J. Paldus   Bond length alternation in cyclic
                                  polyenes. V. Local finite-order
                                  perturbation theory approach . . . . . . 349--371
           Ludwik Adamowicz and   
          E. A. McCullough, Jr.   N$^2$-time-dependent SCF scheme  . . . . 373--381
       Juan Carlos Paniagua and   
              Albert Moyano and   
          Luis María Tel   Localized molecular orbitals for
                                  multiple bonds in the ZDO approximation:
                                  The $\sigma$-$\pi$ vs. banana bonds
                                  dilemma  . . . . . . . . . . . . . . . . 383--403
             Maurice Kibler and   
                 Tidjani Negadi   Motion of a particle in a ring-shaped
                                  potential: An approach via a
                                  nonbijective canonical transformation    405--410
                  O. Novaro and   
                    S. Castillo   Multibody analysis of potential energy
                                  surfaces for first- and second-row
                                  tetramers. I. The tetrahedral structures
                                  of P$_4$ and N$_4$ . . . . . . . . . . . 411--423
       Patricia R. Laurence and   
         Timothy R. Proctor and   
                 Peter Politzer   Reactive properties of
                                  trans-dichlorooxirane in relation to
                                  the contrasting carcinogenicities of
                                  vinyl chloride and
                                  trans-dichloroethylen  . . . . . . . . . 425--438
               Zden\vek Slanina   Adsorption-complex isomerism and
                                  quantum-chemical studies in
                                  heterogeneous catalysis  . . . . . . . . 439--439
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 26, Number 4, October, 1984

                M. D. Gould and   
                 G. S. Chandler   A spin-dependent unitary group approach
                                  to many-electron systems . . . . . . . . 441--455
                J. O. O. Oriade   Brillouin-zone double integrals  . . . . 457--461
                  V. F. Golovko   Iterative degenerate perturbation theory 463--478
            Jacques Tillieu and   
       Augustin Van Groenendael   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. III. Définition
                                  et obtention des constantes du mouvement
                                  conjoncturelles. (French) [Use of Lie
                                  algebra ${\rm su}(n)$ in the study of
                                  quantum systems of $n$ states. III.
                                  Definition and determination of
                                  conjectured constants of movement] . . . 479--488
                 J. Katriel and   
                  D. Feller and   
                 E. R. Davidson   Why is there a molecular relativistic
                                  effect?  . . . . . . . . . . . . . . . . 489--495
Francisco M. Fernández and   
              Eduardo A. Castro   Perturbation theory without wave
                                  function for multidimensional systems    497--505
              K. V. Dinesha and   
                  Juergen Hinze   Configuration interaction matrix
                                  elements for atoms using permutation
                                  group algebra  . . . . . . . . . . . . . 507--519
                 W. L. Feng and   
                      O. Novaro   Multibody analysis of potential energy
                                  surfaces for first- and second-row
                                  tetramers. II. The cases of O$_4$ and
                                  S$_4$  . . . . . . . . . . . . . . . . . 521--533
                Kazuhiro Ishida   Molecular integrals arising in the
                                  linear response theory of van der Waals
                                  forces . . . . . . . . . . . . . . . . . 535--559
       Per-Olov Löwdin and   
          Jean-Louis Calais and   
                Yngve Öhrn   Editor' Note . . . . . . . . . . . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 26, Number 5, November, 1984

            Giuseppe Del Re and   
            Vincenzo Barone and   
                 Francesco Lelj   The mechanisms of elementary
                                  physicochemical processes: An
                                  introductory report  . . . . . . . . . . 563--591
                  Josiane Serre   Theoretical approach of the chemical
                                  reactivity: The S$_N$ 2 reaction . . . . 593--605
            Zden\vek Havlas and   
        Rudolf Zahradník   Theoretical studies of reaction
                                  mechanism in chemistry . . . . . . . . . 607--619
            Vincenzo Barone and   
              Nadia Bianchi and   
             Francesco Lelj and   
                     Nino Russo   Gas phase unimolecular 1,1-hydrogen
                                  elimination: Reaction mechanism and
                                  isotope effect . . . . . . . . . . . . . 621--636
         Rosanna Bonaccorsi and   
              Caterina Ghio and   
                  Jacopo Tomasi   On a semiclassical interpretation of
                                  inter- and intramolecular interactions   637--686
                 Robert G. Parr   Remarks on the concept of an atom in a
                                  molecule and on charge transfer between
                                  atoms on molecule formation  . . . . . . 687--692
                     R. McWeeny   Simple models for large-molecule
                                  calculations . . . . . . . . . . . . . . 693--708
                        A. Julg   The concept of the chemical bond . . . . 709--715
                    J. Delhalle   Convergence of LCAO density matrices in
                                  Hartree---Fock calculations on extended
                                  model chains . . . . . . . . . . . . . . 717--723
              Hermann Stoll and   
Lászlö V. Szentpály and   
        Patricio Fuentealba and   
           Jürgen Flad and   
               Michael Dolg and   
       Franz-xaver Fraschio and   
        Peter Schwerdtfeger and   
                Gudrun Igel and   
             Heinzwerner Preuss   Pseudopotential calculations including
                                  core-valence correlation: Alkali and
                                  noble-metal compounds  . . . . . . . . . 725--727
                 Per N. Skancke   On the interplay between theory and
                                  experiment in molecular structure
                                  problems: Some case studies  . . . . . . 729--741
   Sándor Fliszár   Charge distributions and chemical
                                  effects. XXXIV. Concepts involved in an
                                  approximate, but accurate, description
                                  of bond energies . . . . . . . . . . . . 743--752
                        M. Seel   The effect of an impurity in
                                  quasi-one-dimensional systems: Green's
                                  function and cluster model approach in
                                  comparison . . . . . . . . . . . . . . . 753--768
            Nicola Montella and   
            Vincenzo Barone and   
                Giuseppe Del Re   Charge transfer in adsorbate-substrate
                                  systems: Extension of the
                                  Anderson--Newns treatment to two- and
                                  three-dimensional substrates . . . . . . 769--774
                       M. Bourg   Preliminary results of a theoretical ab
                                  initio model study of adsorption on
                                  ionic crystals . . . . . . . . . . . . . 775--781
                   R. Pucci and   
                   M. Baldo and   
           A. Martin-Rodero and   
                G. Piccitto and   
                   P. Tomasello   Dimensional and geometrical effects on
                                  the electronic structure of polycyclic
                                  hydrocarbons . . . . . . . . . . . . . . 783--791
              Joachim Sauer and   
        Rudolf Zahradník   Quantum chemical studies on zeolites and
                                  silica . . . . . . . . . . . . . . . . . 793--822
          Giuseppe Iadonisi and   
                 Andrea C. Levi   Electron-hole pair excitation in
                                  atom-surface scattering  . . . . . . . . 823--830
              T. C. Collins and   
           M. Chandrasekhar and   
                        M. Seel   A review of a theoretical model of the
                                  excitonic superconductivity in CdS and
                                  CuCl . . . . . . . . . . . . . . . . . . 831--841
                     John Avery   A model for biological specificity . . . 843--855
                Pavel Hobza and   
    Rudolf Zahradník and   
                    Janos Ladik   Origin of high efficiency and
                                  specificity of biochemical reactions . . 857--872
                L. Paolillo and   
                  S. Andini and   
                 L. Ferrara and   
                  S. Wurzburger   Structure and function of protamines: An
                                  investigation of clupeine properties by
                                  nuclear magnetic resonance . . . . . . . 873--888
              P. A. Temussi and   
                    F. Lelj and   
                T. Tancredi and   
  M. A. Castiglione Morelli and   
                     A. Pastore   Soft agonist receptor interactions:
                                  Theoretical and experimental simulation
                                  of the active site of the receptor of
                                  sweet molecules  . . . . . . . . . . . . 889--906
                    C. Sandorfy   The photochemical primary step and the
                                  potential in the proton bridge of the
                                  chromophore of visual pigments and
                                  bacteriorhodopsin  . . . . . . . . . . . 907--915
                     John Avery   A model of the primary process in
                                  photosynthesis . . . . . . . . . . . . . 917--931
                T. Theophanides   Metal ions in biological system  . . . . 933--941
             Jacques Ricard and   
                   Georges Noat   Dynamics of enzyme reactions in solution
                                  and in heterogeneous media . . . . . . . 943--953
         János Ladik and   
 Ji\vrí \vCí\vzek   Probable physical mechanisms of the
                                  activation of oncogenes through
                                  carcinogens  . . . . . . . . . . . . . . 955--964
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
                Giuseppe Del Re   Introduction . . . . . . . . . . . . . . v--vi

International Journal of Quantum Chemistry
Volume 26, Number 6, December, 1984

            Maciej Gutowski and   
    Grzegorz Cha\lasi\'nski and   
Jeanne Van Duijneveldt-Van De Rijdt   Effective basis sets for calculations of
                                  exchange-repulsion energy  . . . . . . . 971--982
                  Paul G. Mezey   The metric properties of the reduced
                                  nuclear configuration space  . . . . . . 983--985
                  Joseph Oriade   Solution of a correlation function's
                                  defining integral equation for complex
                                  domains  . . . . . . . . . . . . . . . . 987--992
                  F. Fratev and   
                  V. Enchev and   
               P. Karadakov and   
              O. Castaño   A classification of polyenes into $4L +
                                  2$- and $4L$-classes on the basis of
                                  Coulson's bond orders and information
                                  theory and its application to the
                                  interpretation of electrocyclic
                                  reactions  . . . . . . . . . . . . . . . 993--1015
           C. A. Nicolaides and   
              Th. Mercouris and   
                    Y. Komninos   Many-electron theory of autoionizing
                                  states using complex coordinates: The
                                  position and the partial and total
                                  widths of the Ne$^+$ $1s$ hole state . . 1017--1027
                  M. Fabbri and   
                  L. F. Perondi   Statistical computer-aided calculation
                                  of molecular integrals . . . . . . . . . 1029--1037
          Mario A. Natiello and   
            Gustavo E. Scuseria   Convergence properties of Hartree--Fock
                                  SCF molecular calculations . . . . . . . 1039--1049
                      K. D. Sen   Semiempirical estimates of static
                                  multipole polarizabilities for free
                                  atoms  . . . . . . . . . . . . . . . . . 1051--1052
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 26, Number S11, March 12--15, 1984

                    George Wald   Life and mind in the universe  . . . . . 1--15
                  Sidney W. Fox   Molecular selection in the roots of
                                  evolved life and mind  . . . . . . . . . 17--29
           Per-Olov Löwdin   Some aspects on the relation between the
                                  natural sciences and the human mind: An
                                  introduction to a panel discussion on
                                  the ``origin of life and mind''  . . . . 31--43
                   R. K. Mishra   The living state. XIII. Does matter
                                  become ``mind''? . . . . . . . . . . . . 45--53
                P. T. Landsberg   Two general problems in quantum biology  55--61
      Albert Szent-Györgyi   Protometabolism  . . . . . . . . . . . . 63--67
               Richard S. Young   Extraterrestrial exploration and the
                                  origin of life . . . . . . . . . . . . . 69--72
                    D. L. Stein   A model for the origin of biological
                                  information  . . . . . . . . . . . . . . 73--86
                    Vahe Bedian   The origin of the genetic code . . . . . 87--89
                     Klaus Dose   Self-instructed condensation of amino
                                  acids and the origin of biological
                                  information  . . . . . . . . . . . . . . 91--101
              Sidney W. Fox and   
             Charles R. Windsor   Reproducibility of amino acid
                                  compositions in repeated
                                  copolymerizations of amino acids . . . . 103--108
              A. M. Findley and   
                  G. L. Findley   Genetic coding theory: Multiple
                                  mitochondrial genetic codes  . . . . . . 109--116
              Brian T. Luke and   
              Abha G. Gupta and   
              Gilda H. Loew and   
           James G. Lawless and   
                 David H. White   Theoretical investigation of the role of
                                  clay edges in prebiotic peptide bond
                                  formation. I. Structures of acetic acid,
                                  glycine, H$_2$SO$_4$, H$_3$PO$_4$,
                                  Si(OH)$_4$, and Al(OH) . . . . . . . . . 117--135
                 Milan Randi\'c   Nonempirical approach to
                                  structure--activity studies  . . . . . . 137--153
             Peter Politzer and   
           Patricia R. Laurence   Halogenated hydrocarbon epoxides:
                                  Factors underlying biological activity   155--166
       Christopher Reynolds and   
                  Colin Thomson   Ab initio calculations relevant to the
                                  mechanism of chemical carcinogenesis by
                                  N-nitrosamines. I. The nitrosation of
                                  amines . . . . . . . . . . . . . . . . . 167--181
      Aleksander P. Mazurek and   
            Harel Weinstein and   
                Roman Osman and   
                 Sid Topiol and   
         Barbara Jones Ebersole   Theoretical and experimental studies of
                                  drug--receptor interactions:
                                  Determinants for recognition of
                                  5-hydroxytryptamine analogs  . . . . . . 183--194
          Richard B. Brandt and   
                Jerome Laux and   
              Colin Thomson and   
          Morris A. Johnson and   
                   Marvin Gross   Inhibition of glyoxalase I in vitro by
                                  flavones . . . . . . . . . . . . . . . . 195--200
             Steve Scheiner and   
           M. M. Szcz\ke\'sniak   Interactions involving aromatic systems:
                                  Benzene $+$ acetylene  . . . . . . . . . 201--208
               Hywel Morgan and   
                  Ronald Pethig   Experimental studies of proton transport
                                  in hydrated lysozyme and
                                  $\alpha$-cyclodextrin  . . . . . . . . . 209--216
       Peter R. C. Gascoyne and   
      Albert Szent-Györgyi   Anomalous electrochemical and electron
                                  spin resonance properties of some
                                  biologically relevant
                                  methoxyl-substituted quinones  . . . . . 217--222
                       S. Suhai   First principles charge transfer exciton
                                  theory of the UV spectrum of DNA . . . . 223--235
                 Gert Kluge and   
             Gabriele Kania and   
            Frank Achenbach and   
                Horst Wilde and   
                 Igor Novak and   
                    Leo Klasinc   Photoelectron spectra and gas phase
                                  tautomerism of some pyrazolones  . . . . 237--248
            James R. Rabinowitz   A model for some of the effects of an
                                  externally applied electric field on
                                  charged membrane constituents  . . . . . 249--256
                Naba K. Ray and   
              Giorgio Bolis and   
           Masayuki Shibata and   
                    Robert Rein   Potential derived point charge model
                                  study of electrostatic interaction
                                  energies in some complexes of water with
                                  uracil, thymine, and cytosine  . . . . . 257--266
                  Paul G. Mezey   Hyperspherical coordinate representation
                                  of potential surfaces of large molecules 267--272
       Sylvie Furois-Corbin and   
            Bernard Pullman and   
                 Richard Lavery   Effect of nucleic acid flexibility upon
                                  ASIF (accessible surface integrated
                                  field). Possible significance for
                                  biochemical reactivity exemplified by
                                  aflatoxin B$_1$ binding  . . . . . . . . 273--286
             George R. Pack and   
                   C. V. Prasad   New developments in computational
                                  polyelectrolyte theory . . . . . . . . . 287--299
             P. K. Mehrotra and   
                   M. Mezei and   
                D. L. Beveridge   Monte Carlo determination of the
                                  internal energies of hydration for the
                                  Ala dipeptide in the C$_7$, C$_5$,
                                  $\alpha_R$, and P$_{II}$ conformations   301--308
       Peter R. C. Gascoyne and   
         Jane A. McLaughlin and   
              Ronald Pethig and   
  Albert Szent-Györgyi and   
               Chiu-Nan Lai and   
            Frederick F. Becker   Quenching of anionic free radicals by
                                  normal and transformed cells: A probe of
                                  phenotypic changes . . . . . . . . . . . 309--314
        C. M. Venkatachalam and   
       S. Alonso-Romanowski and   
               K. U. Prasad and   
                     D. W. Urry   The Leu$^5$ gramicidin A analog:
                                  Molecular mechanics calculations and
                                  analysis of single channel steps related
                                  to multiplicity of conducting states . . 315--326
            Herbert A. Pohl and   
                 K. Pollock and   
                      H. Rivera   The electrofusion of cells . . . . . . . 327--345
                T. Georgian and   
               J. M. Halpin and   
                  G. L. Findley   Hamiltonian dynamics of simple chemical
                                  reactions  . . . . . . . . . . . . . . . 347--353
     Muttaiya Sundaralingam and   
              John R. Rubin and   
                 John F. Cannon   Nonenzymatic hydrolysis of RNA:
                                  Pb(II)-catalyzed site specific
                                  hydrolysis of transfer RNA. The role of
                                  the tertiary folding of the
                                  polynucleotide chain . . . . . . . . . . 355--366
                Herbert A. Pohl   Natural alternating fields associated
                                  with living cells  . . . . . . . . . . . 367--368
                      Anonymous   Introduction . . . . . . . . . . . . . . vii--viii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 26, Number S18, March 1--15, 1984

                     Kimio Ohno   Professor Masao Kotani . . . . . . . . . 1--9
                   Masao Kotani   Scientific reminiscence---my pilgrimage
                                  through quantum molecular sciences . . . 11--20
                   Magnus Faxen   Introductory remarks . . . . . . . . . . 21--24
                 Harrison Shull   Science and international relations:
                                  Competitive cooperation  . . . . . . . . 25--32
                    Ch. Obcemea   Response theory of open quantum systems  33--41
                   F. A. Matsen   Canonical generator states and their
                                  symmetry adaptation  . . . . . . . . . . 43--56
                 J. Morales and   
                   A. Palma and   
                    M. Berrondo   Algebraic approach to one- and
                                  two-center harmonic oscillator integrals 57--60
               Herbert W. Jones   Formulas for three-center exchange
                                  integrals by computer implementation of
                                  the Löwdin $\alpha$-function method . . . 61--66
          Jean-Louis Calais and   
          Juan Antonio Cogordan   Charge current waves in a
                                  one-dimensional Coulomb gas  . . . . . . 67--76
                  Paul G. Mezey   The algebraic structure of
                                  quantum-chemical reaction mechanisms . . 77--85
            Robert G. Brown and   
                  Mikael Ciftan   A generalized non-muffin-tin theory of
                                  band structure . . . . . . . . . . . . . 87--104
       James R. Chelikowsky and   
            Steven G. Louie and   
           David Vanderbilt and   
                     C. T. Chan   Total energy method for solids and solid
                                  surfaces . . . . . . . . . . . . . . . . 105--120
              V. A. Lobatch and   
              A. B. Sobolev and   
                I. R. Rubik and   
              O. E. Taurian and   
                   J.-L. Calais   A critical study of the cluster model
                                  for ionic crystals . . . . . . . . . . . 121--130
            Aatto Laaksonen and   
          Giorgina Corongiu and   
                Enrico Clementi   Theoretical modeling of sodium chloride
                                  and related systems. I. The interaction
                                  energies . . . . . . . . . . . . . . . . 131--140
            Joseph Delhalle and   
          Joseph G. Fripiat and   
                Frank E. Harris   Evaluation of computational aspects of a
                                  modified CS--LCAO--SCF--CO strategy for
                                  electronic structure calculations of
                                  extended model chains  . . . . . . . . . 141--152
               Y. J. I'haya and   
                  S. Narita and   
                  Y. Fujita and   
                       H. Ujino   Ab initio crystal orbital calculations
                                  on (CH)$_n$ and (HF)$_n$ with extended
                                  basis sets . . . . . . . . . . . . . . . 153--159
                       S. Suhai   Electron correlation effects on the
                                  mechanical and optical properties of
                                  polymers . . . . . . . . . . . . . . . . 161--171
              D. R. Salahub and   
                       F. Raatz   Effects of chemisorption and alloying on
                                  the magnetism of nickel clusters . . . . 173--182
                    D. E. Ellis   Local density studies on
                                  transition-metal clusters, surfaces, and
                                  the oxide defect state . . . . . . . . . 183--193
               Paul D. Hale and   
                 Mark A. Ratner   Intramolecular electron transfer, with
                                  bridge assistance and without, in
                                  molecules and models . . . . . . . . . . 195--211
                   J. Logan and   
               M. D. Newton and   
                    J. O. Noell   Factors governing electronic
                                  localization in transition metal
                                  clusters and complexes . . . . . . . . . 213--235
                  J. Paldus and   
               M. Takahashi and   
                   B. W. H. Cho   Degeneracy and coupled-cluster
                                  approaches . . . . . . . . . . . . . . . 237--244
               L. Adamowicz and   
               W. D. Laidig and   
                 R. J. Bartlett   Analytical gradients for the
                                  coupled-cluster method . . . . . . . . . 245--254
               Hideo Sekino and   
             Rodney J. Bartlett   A linear response, coupled-cluster
                                  theory for excitation energy . . . . . . 255--265
       Leszek Z. Stolarczyk and   
           Hendrik J. Monkhorst   Coupled-cluster method with optimized
                                  reference state  . . . . . . . . . . . . 267--291
                  S. M. Blinder   On Green's functions, propagators, and
                                  Sturmians for the nonrelativistic
                                  Coulomb problem  . . . . . . . . . . . . 293--307
               B. T. Pickup and   
                A. Mukhopadhyay   Spin-shift propagators . . . . . . . . . 309--319
                 John Avery and   
Birte L. Christensen-Dalsgaard and   
        Peter Sommer Larsen and   
                    Shen Hengyi   Application of hyperspherical
                                  coordinates to the correlation problem   321--338
                 E. Deumens and   
              L. Lathouwers and   
              P. Van Leuven and   
                   Y. Öhrn   The generator coordinate approximation
                                  for H$_2$$^+$  . . . . . . . . . . . . . 339--346
                 E. J. Mele and   
                     J. Socolar   Numerical integration of the time
                                  evolution operator: Excited-state
                                  dynamics in conjugated molecules . . . . 347--358
              David A. Liberman   The use of scaled orbital functions in
                                  self-consistent field calculations for
                                  atoms  . . . . . . . . . . . . . . . . . 359--368
       Gh. Boucekkine-Yaker and   
              A. Boucekkine and   
                    G. Berthier   Basis-set effects on calculated
                                  molecular magnetic properties  . . . . . 369--374
              Yasuyuki Ishikawa   Basis-set expansion calculations with
                                  the Dirac Hamiltonian  . . . . . . . . . 375--383
           Alfredo M. Simas and   
       Vedene H. Smith, Jr. and   
                Ajit J. Thakkar   Partial-wave analysis of the momentum
                                  densities of $14$ electron diatomics . . 385--392
           William H. Adams and   
        Meredith M. Clayton and   
           E. E. Polymeropoulos   Exchange perturbation theory
                                  calculations of the interaction energy
                                  between two ground-state hydrogen atoms  393--406
                 B. J. Duke and   
                  Brian O'leary   The simulated ab initio molecular
                                  orbital (SAMO) method. VIII. A study of
                                  linear polyfluoroethylenes and
                                  polychloroethylenes  . . . . . . . . . . 407--432
                M. Barzaghi and   
                 R. Bianchi and   
                   C. Gatti and   
                   M. Simonetta   The ring closure reaction in
                                  1,6-methano-[10]annulene . . . . . . . . 433--438
             John M. Cullen and   
        William N. Lipscomb and   
              Michael C. Zerner   The three-center bond model for
                                  molecular electronic structure . . . . . 439--448
                   E. J. Austin   Perturbation theory studies of the
                                  hydrogen Zeeman effect---preliminary
                                  results  . . . . . . . . . . . . . . . . 449--455
        Stephen R. Langhoff and   
Charles W. Bauschlicher, Jr. and   
                Harry Partridge   On the validity of the Landé interval
                                  rule in the alkaline earth atoms . . . . 457--466
             Donald R. Beck and   
               C. A. Nicolaides   Fine and hyperfine structure of the two
                                  lowest bound states of Be$^-$ and their
                                  first two ionization thresholds  . . . . 467--481
              J. A. Tossell and   
                J. H. Moore and   
                   M. A. Coplan   Studies of molecular orbital momentum
                                  distributions by $(e, 2e)$ spectroscopy  483--495
            Kaoru Yamanouch and   
            Masashi Uematsu and   
             Tamotsu Kondow and   
                  Kozo Kuchitsu   Collisional ionization of a highly
                                  excited neon atom by vibrational
                                  deexcitation of tetramethylsilane and
                                  neopentane molecules . . . . . . . . . . 497--505
          W. Daniel Edwards and   
         N. Yngve Öhrn and   
            Brian L. Weiner and   
              Michael C. Zerner   Semiempirical antisymmetrized geminal
                                  power calculation for molecular spectra  507--517
          T. Stroyer-Hansen and   
       E. Nòrby Svendsen   Frequency-dependent nonresonance Raman
                                  scattering . . . . . . . . . . . . . . . 519--524
          Hendrik F. Hameka and   
     Erik Nòrby Svendsen   Frequency dependence of dc
                                  electric-field-induced second-harmonic
                                  generation . . . . . . . . . . . . . . . 525--536
                T. Cvita\vs and   
                 L. Klasinc and   
                   R. McDiarmid   Vibrational structures in the excited
                                  states of the ethylene radical cation    537--546
          K. Szcz\ke\'sniak and   
              M. Szczesniak and   
                   M. Nowak and   
                   I. Scott and   
                    S. Chin and   
                   W. B. Person   Vibrational spectra of uracils:
                                  Experimental infrared matrix studies and
                                  ab initio quantum-mechanical
                                  calculations . . . . . . . . . . . . . . 547--569
            Saburo Nagakura and   
               Hisaharu Hayashi   External magnetic field effects upon
                                  photochemical reactions  . . . . . . . . 571--578
               Patrik R. Callis   Transition density topology of the L$_a$
                                  and L$_b$ states in indoles and purines  579--588
             A. E. S. Green and   
             R. R. Meyreddy and   
            K. M. Pamidimukkala   A molecular model of coal pyrolysis  . . 589--599
                E. Clementi and   
                G. Corongiu and   
                 J. Detrich and   
                    S. Chin and   
                     L. Domingo   Parallelism in quantum chemistry:
                                  Hydrogen bond study in DNA base pairs as
                                  an example . . . . . . . . . . . . . . . 601--618
           Alfredo M. Simas and   
              Janusz Mrozek and   
           Vedene H. Smith, Jr.   Appraisal of computer hardware and
                                  software for quantum-chemical
                                  calculations . . . . . . . . . . . . . . 619--638
                 J. V. Knop and   
               K. Szymanski and   
                N. Trinajsti\'c   Price--performance relationship of
                                  microcomputers and main frames for
                                  calculations in theoretical chemistry    639--645
          Jürgen Brickmann   Raster computer graphics in molecular
                                  physics  . . . . . . . . . . . . . . . . 647--659
                  M. Barysz and   
                N. Trinajsti\'c   A novel approach to the characterization
                                  of chemical structures . . . . . . . . . 661--673
                  Paul G. Mezey   Network relations on potential surfaces
                                  as aids to computer-based
                                  quantum-chemical synthesis planning  . . 675--681
           Gerardo Cisneros and   
             H. V. McIntosh and   
                Carlos F. Bunge   Automatic generation of configuration
                                  interaction Hamiltonian matrix elements  683--689
               V. Z. Kresin and   
          W. A. Lester, Jr. and   
                  M. Dupuis and   
                    C. E. Dateo   Chemical reaction as a quantum
                                  transition . . . . . . . . . . . . . . . 691--700
     J. Detrich G. Corongiu and   
                    E. Clementi   Monte Carlo liquid water simulations
                                  with four-body interactions included . . 701--707
             P. J. Reynolds and   
              R. N. Barnett and   
              W. A. Lester, Jr.   Quantum Monte Carlo study of the
                                  classical barrier height for the H $+$
                                  H$_2$ exchange reaction: Restricted
                                  versus unrestricted trial functions  . . 709--717
              M. R. Hermann and   
         G. H. F. Diercksen and   
               B. W. Fatyga and   
                 P. W. Langhoff   Stieltjes orbitals for molecular
                                  photoexcitation and ionization spectra:
                                  N $\rightarrow$ V$_\sigma$ and N
                                  $\rightarrow$ V$_\pi$ resonance features
                                  in CO and H$_2$CO cross sections . . . . 719--734
         Charles A. Weatherford   Electron--molecule potentials using the
                                  Gegenbauer addition theorem  . . . . . . 735--735
               G. A. Baraff and   
                    M. Schluter   Point defects in semiconductors with
                                  strong electron-lattice coupling . . . . 737--737
                      Anonymous   Introduction . . . . . . . . . . . . . . iii--iv
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 27, Number 1, January, 1985

                Min H. Lien and   
              Alan C. Hopkinson   A theoretical study of C$_4$H$_5$N
                                  isomers: Comparison of cyano and
                                  isocyano as substituents . . . . . . . . 1--10
        E. Ficocelli Varracchio   Field theory of chemical reactions. I.
                                  Ideal space representation of $A + BC
                                  \rightarrow AC + B$ processes  . . . . . 11--44
               J. N. Kotzev and   
                M. I. Aroyo and   
                 M. N. Angelova   Isoscalar factors for tetragonal,
                                  orthorhombic, monoclinic and triclinic
                                  Shubnikov point groups . . . . . . . . . 45--58
                        W. Duch   Efficient method for computation of
                                  representation matrices of the unitary
                                  group generators . . . . . . . . . . . . 59--70
                J. D. Petke and   
                Paul Butler and   
             Gerald M. Maggiora   Ab initio quantum-mechanical
                                  characterization of the electronic
                                  states of anthraquinone, quinizarin, and
                                  1,4-diamino anthraquinone  . . . . . . . 71--87
                Peter R. Taylor   Symmetrization of operator matrix
                                  elements . . . . . . . . . . . . . . . . 89--96
                  Joseph Oriade   Warped linear analytic tetrahedral
                                  scheme for Brillouin zone integrations   97--101
                  Georges Leroy   Book Review: \booktitleInformation
                                  theoretic indices for characterization
                                  of chemical structures. By Danail
                                  Bonchev, Wiley, New York, 1983 . . . . . 103--103
                 K. Charbonneau   Announcement . . . . . . . . . . . . . . 105--105
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 27, Number 2, February, 1985

                J. O. O. Oriade   Brillouin zone double integrals  . . . . 109--113
           Rafie Abu-Eittah and   
               Rifaat Hilal and   
               Hussein Moustafa   Electronic structure of the peptide
                                  linkage. II. A molecular orbital
                                  treatment of the electronic spectra of
                                  benzohydroxamic acids  . . . . . . . . . 115--133
           Lalit N. Patnaik and   
                   Sarojini Das   Conformation of
                                  p-dimethylaminobenzylidene-p-nitroaniline, p-nitrobenzylidene-p-dimethylaminoaniline, their stilbene and azobenzene derivatives  135--144
                      Jon Baker   EOM /Propagator ionization potentials:
                                  Effect of an extended operator manifold
                                  on the predicted valence-shell
                                  ionization spectra of ethane, ethylene,
                                  and acetylene  . . . . . . . . . . . . . 145--157
                    F. Smet and   
             A. Van Groenendael   Sur la théorie quantique des équations de
                                  Hartree--Fock dépendant du temps. III.
                                  Détermination d'un ensemble unique de
                                  spin orbitales. (French) [On the quantum
                                  theory of time-dependent Hartree--Fock
                                  equations. III. Determination of a
                                  unique set of spin orbitals] . . . . . . 159--166
                    F. Smet and   
             A. Van Groenendael   Sur la théorie quantique des équations de
                                  Hartree--Fock dépendant du temps. IV.
                                  Expression matricielle du tenseur
                                  d'hyperpolarisabilité (French) [On the
                                  quantum theory of time-dependent
                                  Hartree--Fock equations. IV. Matrix
                                  expression for the hyperpolarizabilty
                                  tensor]  . . . . . . . . . . . . . . . . 167--171
          G. Delgado-Barrio and   
              P. Villarreal and   
                  P. Mareca and   
                  J. A. Beswick   Vibrational predissociation of highly
                                  vibrationally excited van der Waals
                                  molecules: a quantal close-coupling
                                  calculation  . . . . . . . . . . . . . . 173--180
               P. Kaliannan and   
            S. Vishveshwara and   
                   V. S. R. Rao   Anomeric effect in phosphate moieties of
                                  carbohydrates: An Ab initio study  . . . 181--194
              R. L. Flurry, Jr.   Approximate symmetries in the singly
                                  excited states of helium . . . . . . . . 195--202
                       W. Ulmer   On a unified treatment of kinetics and
                                  diffusion, and a connection to a
                                  nonlocal Boltzmann equation  . . . . . . 203--218
            Joseph Delhalle and   
                Frank E. Harris   An alternative computational strategy
                                  for direct space Hartree--Fock
                                  calculations on extended model chains    219--229
                      K. D. Sen   Empirical estimates of electrostatic
                                  potentials at the nuclei in molecules    231--232
                   Conghao Deng   The modified Hartree--Fock
                                  self-consistent field equation . . . . . 233--234
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 27, Number 3, March, 1985

        M. Fernández and   
           P. Góamez and   
                       P. Serna   Calculation of internal rotation spectra
                                  of three molecules with increasing
                                  asymmetry factors  . . . . . . . . . . . 235--244
              P. C. Hiberty and   
                  G. Ohanessian   The valence bond description of
                                  conjugated molecules i. SCF level  . . . 245--257
              P. C. Hiberty and   
                  G. Ohanessian   The valence bond description of
                                  conjugated molecules. II. A very simple
                                  method to approximate the structural
                                  weights of a fully correlated valence
                                  bond wavefunction  . . . . . . . . . . . 259--272
             Jan Linderberg and   
                Yngve Öhrn   Kinetic energy functional in
                                  hyperspherical coordinates . . . . . . . 273--280
                A. M. Sapse and   
                   Duli C. Jain   Ab initio studies of F$^-$ (H$_2$O)$_n$
                                  and Cl$^-$ (H$_2$O)$_n$ clusters for $n
                                  = 1, 2$  . . . . . . . . . . . . . . . . 281--292
           Renato Contreras and   
                    Arie Aizman   On the SCF theory of continuum solvent
                                  effects representation: Introduction of
                                  local dielectric effects . . . . . . . . 293--301
               R. K. Mishra and   
                S. K. Dubey and   
                    R. S. Tyagi   Interaction between photons, ``trapped
                                  electron'' and vibronic excitation . . . 303--321
           Michael C. Böhm   A theoretical investigation of electron
                                  correlation and relaxation in
                                  organometallic polymers  . . . . . . . . 323--374
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 27, Number 4, April, 1985

       A. Ferreira Da Silva and   
                      M. Fabbri   The hydrogen molecule for a
                                  two-dimensional system . . . . . . . . . 375--379
          R. P. Bickerstaff and   
                      T. Damhus   A necessary and sufficient condition for
                                  the existence of real coupling
                                  coefficients for a finite group  . . . . 381--391
               M. L. Zorita and   
               J. A. Alonso and   
                   L. C. Balbas   Local behavior of the kinetic energy in
                                  density functional theory  . . . . . . . 393--406
              Qi-Yuan Zhang and   
                     Ji-Min Yan   Structure of the electronic energy bands
                                  of molecular crystal NMP-TCNQ  . . . . . 407--416
       Augustin Van Groenendael   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. IV. Geometrie
                                  du domaine des vecteurs de cohérence.
                                  (French) [Use of Lie algebra ${\rm
                                  su}(n)$ in the study of quantum systems
                                  of $n$ states. IV. Geometry of the
                                  domain of coherence vectors] . . . . . . 417--425
                Naba K. Ray and   
           Masayuki Shibata and   
              Giorgio Bolis and   
                    Robert Rein   Potential-Derived point-charge model
                                  study of electrostatic interaction
                                  energies in some hydrogen-bonded systems 427--437
               J. M. Ugalde and   
                Russell J. Boyd   Angular aspects of exchange correlation
                                  and the Fermi hole . . . . . . . . . . . 439--449
                    Mark Casida   What do local energy maps tell about
                                  local error? . . . . . . . . . . . . . . 451--460
             Joachim Schulz and   
        Rüdiger Iffert and   
                       Karl Jug   On the rotational invariance of the Fock
                                  equations in INDO methods using $d$
                                  functions  . . . . . . . . . . . . . . . 461--464
                 Ji-Min Yan and   
                  Jian-Guo Zhao   Electronic structures of the $\pi$-$\pi$
                                  type charge-transfer complexes of
                                  pyridine with boron trihalides . . . . . 465--473
                Sten Lunell and   
                 Per Öster   Hartree--Fock calculations on quartet
                                  $s$, $p$, $d$, and $f$ states of boron
                                  III  . . . . . . . . . . . . . . . . . . 475--479
               Naoto Iijima and   
                       A. Saika   A note on the convergence of
                                  multiconfigurational many-body
                                  perturbation theory  . . . . . . . . . . 481--493
           Per-Olov Löwdin   Approximate calculation of lifetimes of
                                  resonance states in the continuum from
                                  real stabilization graphs  . . . . . . . 495--500
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 27, Number 5, May, 1985

                    A. I. Panin   ``Basis'' Lie algebra of electronic Fock
                                  space: Application to evaluation of
                                  matrix elements of spin tensor operators 501--525
                       J. Pipek   Controlled orthogonalization of
                                  localized orbitals . . . . . . . . . . . 527--546
            A. S. N. Murthy and   
              Shoba Ranganathan   Compliant fields for molecular
                                  interactions: Water dimer and formic
                                  acid dimer . . . . . . . . . . . . . . . 547--557
        I. László   One-Parameter double-zeta atomic
                                  functions for the Hartree--Fock energies
                                  of helium isoelectronic sequence . . . . 559--565
                   A. Le\'s and   
                I. Ortega-Blake   A theoretical study of tautomerism: 2-
                                  and 4-oxopyrimidine and some of their
                                  derivatives  . . . . . . . . . . . . . . 567--583
                    A. D. Becke   Local exchange-correlation
                                  approximations and first-row molecular
                                  dissociation energies  . . . . . . . . . 585--594
                    N. H. March   Relativistic total energy of heavy
                                  atomic ions: Dimensionality dependent
                                  scaling  . . . . . . . . . . . . . . . . 595--599
             Leif Laaksonen and   
              Dage Sundholm and   
              Pekka Pyykkö   Two-dimensional, fully numerical
                                  molecular calculations. IV.
                                  Hartree--Fock--Slater results on
                                  second-row diatomic molecules  . . . . . 601--612
          A. Go\l\kebiewski and   
                   E. Broclawik   New concepts in bonded functions theory.
                                  I. Alternative way of matrix elements
                                  evaluation . . . . . . . . . . . . . . . 613--623
           Oscar N. Ventura and   
        J. Paolo Bartolucci and   
           Ramón M. Sosa   He$^{2+}_2$: a comparison between
                                  Hartree--Fock and density functional
                                  techniques . . . . . . . . . . . . . . . 625--635
               Hans Ågren   Book Review: \booktitleQuantum
                                  chemistry: The development of ab initio
                                  methods in molecular electronic
                                  structure theory. By Henry F. Schaeffer,
                                  Clarendon press, Oxford, England, 1984   637--637
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 27, Number 6, June, 1985

       Aleksandra Preiskorn and   
           Bronislaw \.Zurawski   Many-Electron, multicenter integrals in
                                  superposition of correlated
                                  configurations method. I. One- and
                                  two-electron integrals . . . . . . . . . 641--651
               M. M. Mestechkin   Numerical method for the open-shell
                                  restricted Hartree--Fock density-matrix
                                  direct calculation . . . . . . . . . . . 653--664
               K. Jankowski and   
              P. Malinowski and   
             A. Soko\lowski and   
                I. Lindgren and   
A.-M. Mårtensson-Pendrill   Electron correlation effects in the 4
                                  f$^{14}$ shell . . . . . . . . . . . . . 665--675
                  Marek Fraczak   Statistical representation of atomic
                                  systems structure. II. classification of
                                  the representation; entropy dependence
                                  of the total energy for isoelectronic
                                  series . . . . . . . . . . . . . . . . . 677--689
               Zden\vek Slanina   Limiting behavior of partition functions
                                  of models with quadratically dependent
                                  energy spectra and consequences
                                  regarding theoretical study of chemical
                                  reactivity . . . . . . . . . . . . . . . 691--697
                Peter Karadakov   An extension of the pairing theorem  . . 699--707
            Hubert Grudzi\'nski   $N$-representability conditions
                                  generated by a one-particle Grassmann
                                  factor of an antisymmetric function  . . 709--730
                Min-Bo Chen and   
                 Robert G. Parr   A constant-denominator perturbation
                                  theory using circulant orbitals  . . . . 731--741
            Jan Almlöf and   
                Peter R. Taylor   Molecular properties from perturbation
                                  theory: A Unified treatment of energy
                                  derivatives  . . . . . . . . . . . . . . 743--768
               Brian Weiner and   
                 Henry A. Kurtz   The antisymmetrized geminal power
                                  approximation to the excitation
                                  propagator . . . . . . . . . . . . . . . 769--780
                D. Heidrich and   
          H.-J. Köhler and   
                    D. Volkmann   Ab initio calculations on H transfer in
                                  the HF trimer  . . . . . . . . . . . . . 781--786
                M. D. Gould and   
                 G. S. Chandler   Unitary group approach to the
                                  many-electron problem. I, II, III  . . . 787--801
            Robert G. Brown and   
                  Mikael Ciftan   A generalized non-muffin-tin theory of
                                  band structure . . . . . . . . . . . . . 803--804
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 28, Number 1, July, 1985

             Stuart C. Grossman   Chemical ordering of molecules: a graph
                                  theoretical approach to
                                  structure-property studies . . . . . . . 1--16
              V. A. Zasukha and   
                   S. V. Volkov   Theory and mechanism of electron
                                  transfer in a condensed medium at high
                                  temperatures with allowance for change
                                  in vibrational frequencies . . . . . . . 17--26
               J. Karwowski and   
                J. Styszy\'nski   Ground-state energies of closed-shell
                                  atoms  . . . . . . . . . . . . . . . . . 27--37
            P. C. Hariharan and   
           Joyce J. Kaufman and   
           Alfred H. Lowrey and   
              Richard S. Miller   Ab initio MODPOT /VRDDO /MERGE
                                  calculations on energetic compounds. IV.
                                  Nitrocubanes: Mononitro to octanitro
                                  quantum chemical calculations and
                                  electrostatic molecular potential
                                  contour maps . . . . . . . . . . . . . . 39--59
                   Brian Weiner   Consistent propagator approximations . . 61--84
          Dina L. Kinoshita and   
           Luiz G. Ferreira and   
          Manoel L. De Siqueira   Variational cellular method for
                                  polyatomic molecules: SF$_6$ . . . . . . 85--101
                     Uzi Kaldor   Can nondegenerate many-body perturbation
                                  theory Be applied to quasidegenerate
                                  electronic states? . . . . . . . . . . . 103--108
      Jürgen Brickmann and   
               Paul Hofmann and   
               Peter C. Schmidt   Measures of stochasticity for
                                  nonstationary initial preparations of
                                  coupled oscillators  . . . . . . . . . . 109--134
            Arturo Cisneros and   
             Harold V. McIntosh   A proposed definition of resonant states 135--159
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 28, Number 2, August, 1985

               M. M. Heaton and   
                       D. Mills   Ab initio quantum-mechanical
                                  calculations on trifluoromethylamine . . 163--180
                 J. Katriel and   
                  J. Paldus and   
                      R. Pauncz   Generalized Dirac identities and
                                  explicit relations between the
                                  permutational symmetry and the spin
                                  operators for systems of identical
                                  particles  . . . . . . . . . . . . . . . 181--202
                    Akira Igawa   An MC-SCF procedure using an orthogonal
                                  transformation represented by a direct
                                  sum of two-by-two rotations  . . . . . . 203--211
             Maurice Kibler and   
             Genevi\`eve Grenet   Energy levels of paramagnetic ions:
                                  Algebra. III. The case of d$^N$ ions in
                                  cubical symmetry . . . . . . . . . . . . 213--232
         Bogus\law Pilarski and   
   Krzysztof O\'smia\lowski and   
                 Roman Kaliszan   The relationship between electron
                                  densities and the electronic substituent
                                  constants for substituted pyridines  . . 233--237
         Bogus\law Pilarski and   
       Krzysztof O\'sMia\lowski   The relationship between electron
                                  densities and the p K$_a$ values in a
                                  series of methylpyrazines  . . . . . . . 239--244
                   Daniel Huber   Energies of vibrating and rotating
                                  molecules by ladder operators  . . . . . 245--267
   Augustin Van Groenendael and   
                Jacques Tillieu   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. V. Application
                                  aux syst\`emes composés. (French) [Use of
                                  Lie algebra ${\rm su}(n)$ in the study
                                  of quantum systems of $n$ states. V.
                                  Application to composite systems]  . . . 269--286
               A. Schmelzer and   
                  J. N. Murrell   The general analytic expression for
                                  S$_4$-symmetry-invariant potential
                                  functions of tetra-atomic homonuclear
                                  molecules  . . . . . . . . . . . . . . . 287--295
            Danuta Jeziorek and   
          Bronis\law \.Zurawski   Theoretical investigation of the Na$^+$
                                  + H$_2$ system. I. Ab initio
                                  calculations including electron
                                  correlations of potential energy
                                  hypersurface . . . . . . . . . . . . . . 297--309
          Shridhar R. Gadre and   
              Rajeev D. Bendale   Maximization of atomic
                                  information-entropy sum in configuration
                                  and momentum spaces  . . . . . . . . . . 311--314
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 28, Number 3, September, 1985

              Arup K. Ghose and   
              Gordon M. Crippen   Molecular orbital study of the ring
                                  nitrogen basicity of various
                                  dihydrofolate reductase inhibitors . . . 315--334
                   Gregory Born   Correlated electron propagator theory
                                  and applications for open-shell atoms
                                  and molecules  . . . . . . . . . . . . . 335--348
                Kazuhiro Ishida   Molecular integrals arising in the use
                                  of the
                                  Hiller--Sucher--Feinberg--Harriman
                                  identity for describing the
                                  Fermi-contact interaction  . . . . . . . 349--373
                  Piotr Piecuch   Supplement to spherical tensor theory of
                                  long-range interactions between two
                                  molecules  . . . . . . . . . . . . . . . 375--386
                  Paul G. Mezey   A comparison of two group theoretical
                                  models of reaction mechanisms on
                                  potential surfaces . . . . . . . . . . . 387--398
              Akinori Sarai and   
                   Minoru Saito   Theoretical studies on the interaction
                                  of proteins with base pairs. II. Effect
                                  of external H-bond interactions on the
                                  stability of guanine--cytosine and
                                  non-Watson--Crick pairs  . . . . . . . . 399--409
             Paul G. Jasien and   
            Clifford E. Dykstra   First derivatives of correlated wave
                                  functions by a matrix-oriented method:
                                  Preliminary application to molecular
                                  dipole and quadrupole moments  . . . . . 411--417
                       I. Mayer   Bond order and valence: Relations to
                                  Mulliken's population analysis . . . . . 419--419
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 28, Number 4, October, 1985

          J. S. Gomez-Jeria and   
           D. Morales-Lagos and   
     J. I. Rodriguez-Gatica and   
         J. C. Saavedra-Aguilar   Quantum-chemical study of the relation
                                  between electronic structure and pA$_2$
                                  in a series of 5-substituted tryptamines 421--428
           Philip E. Regier and   
               Jacob Fisher and   
               B. S. Sharma and   
                Ajit J. Thakkar   Gaussian vs. Slater representations of
                                  $d$ orbitals: An information theoretic
                                  appraisal based on both position and
                                  momentum space properties  . . . . . . . 429--449
           Anil D. Kulkarni and   
            S. A. Alexander and   
                   F. A. Matsen   Effect of Hubbard interaction on
                                  solitonic excitations in polyacetylene   451--457
               M. Takahashi and   
                      J. Paldus   Bond length alternation in cyclic
                                  polyenes. VI. Coupled cluster approach
                                  with Wannier orbital basis . . . . . . . 459--479
         K. Balasubramanian and   
               M. Randíc   Spectral polynomials of systems with
                                  general interactions . . . . . . . . . . 481--498
            F. A. Gianturco and   
                   A. Palma and   
              V. T. Lamanna and   
                    G. Petrella   Collisional transfer of rovibrational
                                  energy from quantum calculations. II.
                                  The case of LiH with He  . . . . . . . . 499--516
              Bogdan Lesyng and   
            Christian Marck and   
            Wilhelm Guschlbauer   Ab initio calculations on the barrier to
                                  pseudorotation of model
                                  $2^\prime$-deoxyfuranose and
                                  $2^\prime$-deoxy-$2^\prime$-fluorofuranose rings 517--523
                  S. Wilson and   
               K. Jankowski and   
                      J. Paldus   Applicability of nondegenerate many-body
                                  perturbation theory to quasi-degenerate
                                  electronic states. II. A two-state model 525--534
                    B. T. Thole   Least-squares numerical Rayleigh--Ritz
                                  and minimum-variance methods for
                                  molecular calculations . . . . . . . . . 535--551
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 28, Number 5, November, 1985

               V. Staemmler and   
                F. A. Gianturco   Adiabatic SCF potential energy curves
                                  relevant to proton--oxygen molecular
                                  collisions . . . . . . . . . . . . . . . 553--564
             Manas Banerjee and   
    Sankar Prasad Bhattacharyya   The INDO/2-AHP (average hole potential)
                                  method for excited states: Comparison
                                  with the simple INDO/2-HP (hole
                                  potential) method  . . . . . . . . . . . 565--571
                    Xiao Yi and   
                 Chen Run-Sheng   Effect of some factors on the energy
                                  band structure of proteins . . . . . . . 573--579
            Katsufumi Hashimoto   Length dependence of the optical
                                  transition energies of the exactly
                                  solvable Hubbard model for linear
                                  polyenes . . . . . . . . . . . . . . . . 581--591
              Jan Vojtík   Symmetry aspects of
                                  diatomics-in-molecules (DIM)
                                  calculations: Construction of
                                  spin-adapted bases . . . . . . . . . . . 593--601
Francisco M. Fernández and   
              Eduardo A. Castro   Perturbation calculation on the hydrogen
                                  atom in electric and magnetic fields . . 603--607
              Paul E. S. Wormer   Matrix elements between spin-bonded
                                  functions in a hole-particle formalism   609--630
          William C. Murphy and   
               Thomas F. George   Overlap integrals for atom--metal
                                  surface interactions . . . . . . . . . . 631--639
                       Cao Yang   The role of $d$ orbitals in tetrahedral
                                  hybrid orbitals of oxy-ions  . . . . . . 641--648
                       R. Glass   Theoretical approach to the evaluation
                                  of spin-only magnetic form factors for
                                  many-electron atomic systems . . . . . . 649--660
       A. Ferreira Da Silva and   
                      M. Fabbri   Erratum: The hydrogen molecule for a
                                  two-dimensional system . . . . . . . . . 661--661
                      Anonymous   Announcement . . . . . . . . . . . . . . 663--663
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 28, Number 6, December, 1985

                   J. Cizek and   
                   E. R. Vrscay   Inner projection with and without
                                  perturbation theory: The anharmonic
                                  oscillator revisited and the quadratic
                                  Zeeman effect in ground-state hydrogen   665--686
                J. A. Sordo and   
                       L. Pueyo   A quality test for the
                                  Hartree--Fock--Roothaan SCF wave
                                  functions  . . . . . . . . . . . . . . . 687--690
Peter L. Müller-Remmers and   
                       Karl Jug   Orbital correlation diagrams based on
                                  multiconfigurational variation of
                                  moments I. Theory  . . . . . . . . . . . 691--701
Peter L. Müller-Remmers and   
                       Karl Jug   Orbital correlation diagrams based on
                                  multiconfigurational variation of
                                  moments II. Application  . . . . . . . . 703--713
                   Rifaat Hilal   On the electronic structure of
                                  transition-metal complexes II. Bonding
                                  characteristics in titanium chloride
                                  systems  . . . . . . . . . . . . . . . . 715--721
              P. S. Jaiswal and   
                      S. Lahiry   On the evaluation of the integral $<p_u |
                                  \partial / \partial v|s>$ occurring in
                                  covalency reduction factor . . . . . . . 723--729
        Rafie H. Abu-Eittah and   
             Maher M. Hamed and   
              Abdullah Nigm and   
                 Adel El-Azhary   Molecular-orbital treatment of some
                                  heterocycles with three hetero-atoms and
                                  their benzo-derivatives  . . . . . . . . 731--740
               J. Karwowski and   
                       J. Kobus   Quasirelativistic methods  . . . . . . . 741--756
                   N. Gresh and   
                 A. Pullman and   
                    P. Claverie   Cation--ligand interactions:
                                  Reproduction of extended basis set Ab
                                  initio SCF computations by the SIBFA 2
                                  additive procedure . . . . . . . . . . . 757--771
          Diane C. Rawlings and   
           Martin Gouterman and   
         Ernest R. Davidson and   
                   David Feller   Theoretical investigations of the
                                  electronic states of porphyrins. III.
                                  Low-lying electronic states of
                                  porphinatoiron(II) . . . . . . . . . . . 773--796
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 28, Number S12, March 14--16, 1985

                Dan W. Urry and   
            Tina L. Trapane and   
        C. M. Venkatachalam and   
                 Kari U. Prasad   Energy profiles for sodium ion passage
                                  through the single-filing gramicidin
                                  transmembrane channel  . . . . . . . . . 1--13
        C. M. Venkatachalam and   
                     D. W. Urry   Calculation of dipole moment changes due
                                  to peptide librations in the dynamic
                                  $\beta$-spiral of the polypentapeptide
                                  of elastin . . . . . . . . . . . . . . . 15--24
                    L. A. Burke   A model potential technique for the
                                  calculation of the band structure of
                                  poly(glycine)  . . . . . . . . . . . . . 25--31
              Chang No Yoon and   
                   Mu Shik Jhon   Intermediate water structures in
                                  solution of alanine dipeptide  . . . . . 33--47
                Nohad Gresh and   
                Bernard Pullman   A theoretical study of the selective
                                  entrapment of alkali and ammonium
                                  cations between guanine tetramers  . . . 49--56
        I. Fischer-Hjalmars and   
                H. Holmgren and   
            A. Henriksson-Enflo   Metals in biology: Iron complexes
                                  modeling electron transfer . . . . . . . 57--67
           Carol A. Venanzi and   
               Jeffrey D. Bunce   Molecular recognition by artificial
                                  enzymes: Cyclic urea mimetics of alpha
                                  chymotrypsin . . . . . . . . . . . . . . 69--87
         Barbara A. Seiders and   
          Alan A. Brimfield and   
             Kenneth Hunter and   
          Michael C. Zerner and   
      George D. Purvism III and   
              W. Daniel Edwards   A quantum mechanical investigation into
                                  the fine specificity of the antibodies
                                  to soman, BE2, and CC1 . . . . . . . . . 89--98
              Brian T. Luke and   
                  Gilda H. Loew   A theoretical investigation of the first
                                  step in the metabolic reduction of
                                  halogenated methanes by cytochrome P-450 99--112
                  Paul G. Mezey   Group theory of electrostatic
                                  potentials: a tool for quantum chemical
                                  drug design  . . . . . . . . . . . . . . 113--122
         Stuart C. Grossman and   
Borka Jerman-Bla\vzi\'c D\vzonova and   
                 Milan Randi\'c   A graph theoretical approach to
                                  quantitative structure-activity
                                  relationship . . . . . . . . . . . . . . 123--139
                  D. Cabrol and   
                   H. Broch and   
                   D. Vasilescu   Quantum conformational studies of model
                                  molecules in relation to collagenic
                                  structures: Effect of nature and
                                  location of aliphatic residues in
                                  (gly-R$_2$pro)$_n$ and
                                  (gly-pro-R$_3$)$_n$ sequences  . . . . . 141--152
           M. Sundaralingam and   
                  S. T. Rao and   
                 W. Drendel and   
                  M. L. Greaser   The three-dimensional structure of
                                  troponin-C: Supersecondary structural
                                  homology of calcium binding folds  . . . 153--160
                 L. Klasinc and   
            B. Ru\vs\vci\'c and   
               N. S. Bhacca and   
                  S. P. Mcglynn   Application of photoelectron
                                  spectroscopy to biologically active
                                  molecules and their constituent parts
                                  XI: Steroids . . . . . . . . . . . . . . 161--167
           Sudha Srivastava and   
            Ratna S. Phadke and   
                 Anil Saran and   
                  Gerjesh Govil   Quantum chemical and magnetic resonance
                                  studies on interaction of
                                  $\alpha$-tocopherol with phospholipids   169--181
               Goutam Gupta and   
             Mukti H. Sarma and   
             Ramaswamy H. Sarma   Determination of the solution structure
                                  of nucleic acid double helices using NOE
                                  difference NMR spectroscopy, chemical
                                  shift calculations, and computer
                                  modeling . . . . . . . . . . . . . . . . 183--199
               Shigetaka Yoneda   A calculation by using semiempirical
                                  potentials of a complex of nucleotides
                                  and the cognate amino acid: A numerical
                                  approach to the amino acid recognition
                                  by tRNA for the ten typical cases  . . . 201--208
           Andrzej Jaworski and   
Józef S. Kwiatkowski and   
                  Bogdan Lesyng   Why isoguanine and isocytosine are not
                                  the components of the genetic code . . . 209--216
              S. Srinivasan and   
             G. Raghunathan and   
                 M. Shibata and   
                        R. Rein   Multistep modeling (MSM) of biomolecular
                                  structure application to the A-G mispair
                                  in the B-DNA environment . . . . . . . . 217--227
              Rabi Majumdar and   
               Ashoke R. Thakur   Effect of structural perturbations on
                                  helix--coil transitions in covalently
                                  closed supercoiled DNA . . . . . . . . . 229--234
               J. J. Ladikm and   
                        M. Seel   Perturbation of cell-selfregulation
                                  through oncoproteins . . . . . . . . . . 235--244
                 Peter Gascoyne   The redox-mediated control of enzyme
                                  function and cellular structure  . . . . 245--255
           Albert Szent-Gyorgyi   Metabolism and cancer  . . . . . . . . . 257--261
             C. A. Reynolds and   
                     C. Thomson   Ab initio calculations relevant to the
                                  mechanism of chemical carcinogenesis II:
                                  The nitrous acidium ion a powerful
                                  nitrosating agent  . . . . . . . . . . . 263--279
                  Mikio Shimizu   Molecular electric mechanism for
                                  discrimination of amino acid by cognate
                                  tRNA . . . . . . . . . . . . . . . . . . 281--286
                      Anonymous   Abstract . . . . . . . . . . . . . . . . 287--288
          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 28, Number S19, March 18--23, 1985

          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--2
                      Anonymous   List of participants: Part II  . . . . . 5--14
               Johnny Andersson   Introductory remarks . . . . . . . . . . 15--17
           Per-Olov Löwdin   Twenty-five years of Sanibel Symposia: A
                                  brief historic and scientific survey . . 19--37
                Yngve Öhrn   The AGP-based polarization propagator    39--50
              Osvaldo Goscinski   Are localized broken symmetry solutions
                                  acceptable in molecular calculations?    51--59
             Abbas Farazdel and   
        William M. Westgate and   
           Alfredo M. Simas and   
             Robin P. Sagar and   
           Vedene H. Smith, Jr.   Validity of the mass-velocity term in
                                  the Breit--Pauli Hamiltonian . . . . . . 61--68
                J. S. Murty and   
                R. S. Nikam and   
                    C. R. Sarma   Angular momentum adaptation of spinor
                                  basis  . . . . . . . . . . . . . . . . . 69--77
              Zong-Hao Zeng and   
                 Chia-Chung Sun   The projection operators of ${\rm
                                  SU}(2)$ and the Sanibel coefficients . . 79--92
                 Paul. G. Mezey   The reaction polyhedron and group theory
                                  of reaction mechanisms . . . . . . . . . 93--105
                M. Randi\'c and   
                   B. Baker and   
                  A. F. Kleiner   Factoring the characteristic polynomial  107--127
                P. K\vrivka and   
         \vZ. Jeri\vcevi\'c and   
                N. Trinajsti\'c   On the computation of characteristic
                                  polynomial of a chemical graph . . . . . 129--147
                 I. I. Guseinov   Evaluation of multicenter
                                  electron-repulsion integrals over
                                  Slater-type orbitals . . . . . . . . . . 149--155
               Herbert W. Jones   Computer-generated formulas for exchange
                                  integrals over Slater-type orbitals  . . 157--163
                 Rolf Manne and   
              Michael C. Zerner   Matrix elements of spin-dependent
                                  one-electron operators between bonded
                                  functions  . . . . . . . . . . . . . . . 165--172
            Geoffrey Hunter and   
                  Chin Chiu Tai   An exact one-electron model of the
                                  helium atom ground state . . . . . . . . 173--180
              E. J. Weniger and   
             J. Grotendorst and   
                E. O. Steinborn   Some applications of nonlinear
                                  convergence accelerators . . . . . . . . 181--191
           Gerardo Cisneros and   
                Carlos F. Bunge   Towards a modular system in
                                  computational quantum chemistry  . . . . 193--199
                  Peter Winkler   A unified many-body theory of
                                  dielectronic recombination and
                                  autoionization . . . . . . . . . . . . . 201--216
           Ludwik Adamowicz and   
             Rodney J. Bartlett   Direct coupled cluster calculations on
                                  excited states . . . . . . . . . . . . . 217--220
           Joyce J. Kaufman and   
            P. C. Hariharan and   
             C. Chabalowski and   
                  Matti Hotokka   Multireference determinant CI
                                  calculations and CASSCF calculations on
                                  the CH$_3$\bondNO$_2$ decomposition
                                  pathway of nitromethane  . . . . . . . . 221--235
             H. Ågren and   
                 N. Correia and   
          A. Flores-Riveros and   
               H. J. Aa. Jensen   Direct restricted-step MCSCF
                                  calculations on the structure and
                                  spectrum of cyclobutadiene . . . . . . . 237--246
              K. V. Darvesh and   
                       F. Grein   Configuration selection in the MCSCF
                                  method. I. Application to the
                                  B\,$^1\Sigma^+$ state of HF  . . . . . . 247--256
                G. Kemister and   
                    N. H. March   Ionization potentials of molecular
                                  systems with many electrons  . . . . . . 257--265
             P. J. C. Aerts and   
               W. C. Nieuwpoort   On the use of Gaussian basis sets to
                                  solve the Hartree--Fock-Dirac equation.
                                  II. Application to many-electron atomic
                                  and molecular systems  . . . . . . . . . 267--277
    R. Gáspár and   
   R. Gáspár, Jr.   Basis set study in pseudopotential
                                  method . . . . . . . . . . . . . . . . . 279--284
          Yasuyuki Ishikawa and   
           Reinaldo Baretty and   
         Robert C. Binning, Jr.   Gaussian basis for the Dirac-Fock
                                  discrete basis expansion calculations    285--295
              T. L. Mathers and   
                  N. R. Kestner   Correlation and basis set superposition
                                  effects on three body ion-water-water
                                  interactions . . . . . . . . . . . . . . 297--311
                J. Delhalle and   
               V. P. Bodart and   
                    M. Dory and   
         J. M. André and   
                        J. Zyss   Equilibrium geometry and longitudinal
                                  electric polarizability of allene,
                                  diallene, and iriallene: An ab initio
                                  study  . . . . . . . . . . . . . . . . . 313--321
               J. A. Dagata and   
                  S. P. McGlynn   Treatment of nonadiabatic interactions
                                  in polyatomic molecules by the frame
                                  transformation method: Application to
                                  the methyl iodide spectrum . . . . . . . 323--332
           William H. Adams and   
            Meredith M. Clayton   The hydrogen atom in the hydrogen
                                  molecule . . . . . . . . . . . . . . . . 333--348
     M. García-Sucre and   
                  R. Medina and   
                    I. Reif and   
                     G. J. Mata   Ionization energies of atomic systems
                                  obtained from nuclear and electronic
                                  charge scalings  . . . . . . . . . . . . 349--361
             Robert A. Donnelly   Second-order calculation on the doublet
                                  pi CO shape resonance  . . . . . . . . . 363--368
C. A. Chatzidimitriou-Dreismann   On time superoperator and dynamical
                                  fluctuations in photoemission  . . . . . 369--382
                   R. K. Nesbet   The influence of localized excitations
                                  on spin-selective electron scattering
                                  and Auger emission in transition metals  383--391
          Mary Jo Ondrechen and   
                   Jaeju Ko and   
                   Li-Tai Zhang   Models for the spectra of bridged
                                  mixed-valence dimers . . . . . . . . . . 393--401
                   D. Kumar and   
                 L. Klasinc and   
               P. L. Clancy and   
                  S. P. McGlynn   Pulsed laser optogalvanic spectroscopy
                                  of xenon in RF discharge . . . . . . . . 403--410
             A. E. S. Green and   
             J. M. Schwartz and   
                      S. T. Suh   Quantum mechanical engineering of short
                                  range potentials . . . . . . . . . . . . 411--419
                  W. Ko\los and   
               B. Jeziorski and   
            H. J. Monkhorst and   
                   K. Szalewicz   Quantum chemical contribution to
                                  electron neutrino mass determination . . 421--441
                 David A. Micha   Collisional time-correlation functions
                                  for molecular interactions . . . . . . . 443--455
         Erkki Brändas and   
               Erik Engdahl and   
              Magnus Rittby and   
                   Nils Elander   On the inverse problem in quantum
                                  scattering theory  . . . . . . . . . . . 457--466
                 Jan Linderberg   Basis for coupled channel approach to
                                  reactive scattering  . . . . . . . . . . 467--476
           Franco Battaglia and   
                  K. C. Liu and   
               Thomas F. George   One- and two-electron transfer processes
                                  in ion-surface scattering  . . . . . . . 477--489
                     L. J. Sham   Density functionals beyond the local
                                  density approximation  . . . . . . . . . 491--495
                 John P. Perdew   Density functional theory and the band
                                  gap problem  . . . . . . . . . . . . . . 497--523
                   L. Cohen and   
               C. Frishberg and   
              Chongmoon Lee and   
                    L. J. Massa   Correlation energy for a Slater
                                  determinant fitted to the electron
                                  density  . . . . . . . . . . . . . . . . 525--533
                 Leon Cohen and   
                  Chongmoon Lee   A study of the Colle--Salvetti
                                  functional for $\rho_2$ via an exactly
                                  soluble problem  . . . . . . . . . . . . 535--545
                   Frank Herman   Electronic structure of semiconductor
                                  interfaces . . . . . . . . . . . . . . . 547--557
                  P. Csavinszky   Total atomic binding energy via the
                                  density functional theory  . . . . . . . 559--565
             K.-F. Berggren and   
                  B. L. Widlund   Formation of sub-bands and the $3$D to
                                  $2$D transition of electrons in a GaAs
                                  MESFET . . . . . . . . . . . . . . . . . 567--578
                 J. S. Faulkner   Electronic states in disordered solids.
                                  III. Applications to materials science   579--593
                William H. Fink   Symmetry implications for the selection
                                  of cluster sizes for semiconductor
                                  surfaces . . . . . . . . . . . . . . . . 595--602
               N. E. Brener and   
                J. Callaway and   
                       P. Blaha   Electronic structure of small sodium
                                  clusters . . . . . . . . . . . . . . . . 603--612
              L. A. Curtiss and   
                    J. A. Pople   Theoretical studies of the interaction
                                  of H$_2$O with small clusters of
                                  beryllium atoms  . . . . . . . . . . . . 613--628
                    Alex Zunger   Ternary semiconductors and ordered
                                  pseudobinary alloys: Electronic
                                  structure and predictions of new
                                  materials  . . . . . . . . . . . . . . . 629--653
              Jean-Louis Calais   Orthonormalization and symmetry
                                  adaptation of crystal orbitals . . . . . 655--667
                R. S. Jones and   
                  S. B. Trickey   Avoiding orthogonality problems in the
                                  application of the alternant molecular
                                  orbital method to solids . . . . . . . . 669--673
               R. D. Etters and   
                   B. Silvi and   
         V. Chandrasekharan and   
                     M. Chergui   Vibrational and rotational frequency
                                  shifts of dilute H$_2$, D$_2$, and HD
                                  impurities in solid Ar, Kr, and Xe under
                                  pressure . . . . . . . . . . . . . . . . 675--686
                A. A. Lucas and   
             J. P. Vigneron and   
               P. H. Lambin and   
                P. A. Thiry and   
                   M. Liehr and   
              J. J. Pireaux and   
                     R. Caudano   Electron energy loss spectroscopy of
                                  surface and interface phonons of
                                  insulators, semiconductors, and
                                  superlattices  . . . . . . . . . . . . . 687--705
                D. J. Klein and   
              T. G. Schmalz and   
                W. A. Seitz and   
                     G. E. Hite   Overview of Hückel- and
                                  resonance-theoretic approaches to
                                  $\pi$-network polymers . . . . . . . . . 707--718
                    N. H. March   Electron correlation and electron
                                  momenta in polyacetylene . . . . . . . . 719--727
                 A. M. Karo and   
                   J. R. Hiskes   Generation and relaxation of
                                  vibrationally-excited H$_2$ molecules by
                                  wall collisions  . . . . . . . . . . . . 729--729
               Lawrence L. Lohr   The protonic counterpart of
                                  electronegativity  . . . . . . . . . . . 731--732
              John R. Sabin and   
                  J. Oddershede   Theoretical low energy proton stopping
                                  powers: Effects of sample phase  . . . . 733--734
         G. H. F. Diercksen and   
          N. E. Grüner and   
              John R. Sabin and   
                Jens Oddershede   structures and spectra of triatomic
                                  silicon-carbon compounds . . . . . . . . 735--736
       Wolfgang Müller and   
                  Paul S. Bagus   Electric field and surface charge
                                  effects on the vibrational frequency of
                                  CO chemisorbed on metal surfaces:
                                  Cluster model studies for CO/Cu(100) . . 737--738
                  A. B. Datseff   On the nonlinear Schrödinger equation . . 739--740
                    Bengt Nagel   Breakdown of the Born approximation in
                                  Aharonov--Bohm scattering  . . . . . . . 741--741
                   Mel Levy and   
                 John P. Perdew   Properties of the exact universal
                                  density and one-matrix functionals . . . 743--744
             J. W. Mintmire and   
              F. W. Kutzler and   
                    C. T. White   Theoretical photoelectron spectra using
                                  local-density function results . . . . . 745--745
               H. Jörg and   
                  N. Rösch   Application of the LCGTO--X$\alpha$
                                  method to chemisorption studies: The
                                  cluster Ni$_2$ CO  . . . . . . . . . . . 747--747
                  Yury L. Khait   A new kinetic many-body theory of rate
                                  processes in and on solids and its
                                  applications . . . . . . . . . . . . . . 749--750
            Robert G. Brown and   
                  Mikael Ciftan   Erratum: A generalized non-muffin-tin
                                  theory of band structure . . . . . . . . 751--752
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 29, Number 1, January, 1986

               J. M. Ugalde and   
                Russell J. Boyd   On the relationship between the
                                  electron-pair distribution function and
                                  the correlation energy of an atom  . . . 1--9
             Maurice Kibler and   
             Genevi\`eve Grenet   Energy levels of paramagnetic ions:
                                  Algebra. IV. The case of f$^N$ ions in
                                  cubical symmetry . . . . . . . . . . . . 11--22
                A. M. Sapse and   
                   Duli C. Jain   Guanine and adenine-amino acids
                                  interactions: An ab initio study . . . . 23--29
                       I. Mayer   Simple constructive proof of Karadakov's
                                  extended pairing theorem . . . . . . . . 31--34
             Richard W. Bigelow   Correlation contributions to the radical
                                  cation states of linear even polyenes:
                                  An open-shell RHF-CNDO/S(CI) analysis of
                                  the optical and photoelectron spectra    35--60
               M. M. Heaton and   
                 M. R. El-Talbi   The difluoroethylenes: a reconsideration
                                  of the ``Cis effect''  . . . . . . . . . 61--72
                       I. Mayer   On bond orders and valences in the Ab
                                  initio quantum chemical theory . . . . . 73--84
                  Paul G. Mezey   New global constraints on electronic
                                  energy hypersurfaces . . . . . . . . . . 85--99
                   N. Gresh and   
                P. Claverie and   
                     A. Pullman   Intermolecular interactions: Elaboration
                                  on an additive procedure including an
                                  explicit charge-transfer contribution    101--118
                   Sten Rettrup   Direct evaluation of spin representation
                                  matrices and ordering of
                                  permutation-group elements . . . . . . . 119--128
                 John Avery and   
        Peter Sommer Larsen and   
                    Shen Hengyi   The quantum mechanical many-body problem
                                  in hyperspherical coordinates. Analysis
                                  of systems with Coulomb interactions in
                                  terms of many-dimensional hydrogen-like
                                  wave functions . . . . . . . . . . . . . 129--147
            Ivan Zh. Petkov and   
          Mario V. Stoitsov and   
             Eugene S. Kryachko   Method of local-scaling transformations
                                  and density-functional theory in quantum
                                  chemistry  . . . . . . . . . . . . . . . 149--161
                    H. Kobeissi   On the diatomic vibration--rotation
                                  eigenvalue problem . . . . . . . . . . . 163--164
                    S. Nath and   
                  K. Shobha and   
                      K. D. Sen   A simple bound to average electronic
                                  density and energy for atoms within an
                                  isoelectronic series . . . . . . . . . . 165--167
              Jean-Louis Calais   Book Review: \booktitleRecent advances
                                  in group theory and their application to
                                  spectroscopy. By John C. Donini, ed.,
                                  NATO Advanced Study Institute series,
                                  vol. B43. Plenum Press, New York, 1979,
                                  pp. xii + 692  . . . . . . . . . . . . . 169--169
                 J. Katriel and   
                  J. Paldus and   
                      R. Pauncz   Generalized Dirac identities and
                                  explicit relations between the
                                  permutational symmetry and the spin
                                  operators for systems of identical
                                  particles  . . . . . . . . . . . . . . . 171--171
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 29, Number 2, February, 1986

               Herbert W. Jones   Computer-generated formulas for
                                  four-center integrals over Slater-type
                                  orbitals . . . . . . . . . . . . . . . . 177--183
                K. Dressler and   
              L. Wolniewicz and   
                   P. Quadrelli   Comparison of theory and experiment for
                                  excited singlet states of the H$_2$
                                  molecule . . . . . . . . . . . . . . . . 185--189
                   D. J. Millen   General features of geometries and
                                  potential constants of hydrogen bonded
                                  dimers . . . . . . . . . . . . . . . . . 191--196
                Geoffrey Hunter   The exact one-electron model of
                                  molecular structure  . . . . . . . . . . 197--204
                     S. Roy and   
                S. Sengupta and   
               D. Mukherjee and   
                P. K. Mukherjee   Use of coupled-cluster based linear
                                  response theory and multireference
                                  Hermitian MBPT to IP calculations of HF  205--210
                 J. Morales and   
                   A. Palma and   
                    L. Sandoval   Hypervirial theorem and ladder
                                  operators. Recurrence relations for
                                  harmonic oscillator integrals  . . . . . 211--219
                 Metin Demiralp   A new algebraic approach to the
                                  eigenvalue problems of linear
                                  differential operators without
                                  integrations . . . . . . . . . . . . . . 221--227
             Yuan-Sun Kiang and   
                   Au-Chin Tang   A graphical evaluation of characteristic
                                  polynomials of Hückel trees . . . . . . . 229--240
                  E. Radzio and   
                  D. R. Salahub   LCGTO-LSD calculations for CH$_2$  . . . 241--247
                     Leon Cohen   Hierarchy equations for reduced density
                                  matrices in different representations    249--260
          Harris J. Silverstone   Reality and complexity in asymptotic
                                  expansions for eigenvalues and
                                  eigenfunctions, with application to the
                                  JWKB connection-formula problem  . . . . 261--272
               Zonghao Zeng and   
                 Chia-Chung Sun   On the irreducible tensor operators and
                                  the unitarily invariant decomposition of
                                  Hermitian operators  . . . . . . . . . . 273--283
          Zdzis\law Latajka and   
                 Steve Scheiner   Energetics of proton transfer between
                                  carbon atoms (H$_3$CHCH$_3$)$^-$ . . . . 285--292
           Per-Olov Löwdin   Announcement . . . . . . . . . . . . . . vii--viii
                      Anonymous   Editorial Comments . . . . . . . . . . . ix--ix
                      Anonymous   List of Participants . . . . . . . . . . xi--xl
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
                C. Sandorfy and   
                W. Siebrand and   
           V. H. Smith, Jr. and   
                   J. Cizek and   
                  J. Paldus and   
                     D. Salahub   Preface  . . . . . . . . . . . . . . . . v--v

International Journal of Quantum Chemistry
Volume 29, Number 3, March, 1986

               Zhang Qianer and   
                    Li Xiangzhu   Double coset for symmetry orbitals . . . 293--303
              S. Fliszár   Charge distributions and chemical
                                  effects. XLII. Atomic charges and their
                                  role in energy calculations  . . . . . . 305--310
             Abbas Farazdel and   
           Vedene H. Smith, Jr.   Invalidity of the ubiquitous
                                  mass-velocity operator in
                                  quasirelativistic theories . . . . . . . 311--314
                J. L. Smith and   
          A. Michael Boring and   
                  P. Weinberger   Heavy fermions and heavy atoms . . . . . 315--321
               B. S. Sharma and   
                Ajit J. Thakkar   What do kinetic-energy anisotropies tell
                                  us about chemical bonding? I. Diatomic
                                  hydrides . . . . . . . . . . . . . . . . 323--332
                  Paul G. Mezey   Nuclear charges and molecular total
                                  energies: a rule on nested reaction
                                  globes . . . . . . . . . . . . . . . . . 333--343
         B. Andes Hess, Jr. and   
               L. J. Schaad and   
                D. N. Reinhoudt   [2 + 2] Cycloadditions. A concerted
                                  pathway for acetylene plus ethylene  . . 345--350
               Y. Shinagawa and   
               Yasuko Shinagawa   The minimal energy conformations of
                                  o-benzosemiquinone anion radicals in the
                                  solvents containing the alkali metals
                                  and the alkali earth metals  . . . . . . 351--360
           Yasuko Shinagawa and   
                   Y. Shinagawa   The conformation of o-benzosemiquinone
                                  radical and its assignment of the proton
                                  hyperfine coupling constants by using
                                  the INDO and the molecular geometry
                                  adjusting methods  . . . . . . . . . . . 361--371
         Rosanna Bonaccorsi and   
              Roberto Cammi and   
                  Jacopo Tomasi   Counterpoise corrections to the
                                  components of bimolecular energy
                                  interactions: An examination of three
                                  methods of decomposition . . . . . . . . 373--378
              J. A. Tuszy\'nski   Comments on the Davydov Hamiltonian for
                                  quasi-one-dimensional molecular chains   379--391
                  Y. K. Pan and   
                     M. Xin and   
                      D. Li and   
             Lue-Yung Chow Chiu   Study of photoelectron spectra of some
                                  XPY$_3$ molecules (X $=$ O, S and Y $=$
                                  Cl, Br) by the SCF-X$_\alpha$--SW method 393--397
        G. Theodorakopoulos and   
           I. D. Petsalakis and   
               C. A. Nicolaides   A method for the calculation of
                                  transition moments between electronic
                                  states of molecules using a different
                                  one-electron basis set for each state    399--406
                 Leon Cohen and   
                  Chongmoon Lee   Correlation hole and physical
                                  properties: a model calculation  . . . . 407--424
               Azizul Haque and   
                     Uzi Kaldor   Open-Shell coupled-cluster method:
                                  Variational and nonvariational
                                  calculation of ionization potentials . . 425--433
              Robert J. Buenker   Combining perturbation theory techniques
                                  with variational CI calculations to
                                  study molecular excited states . . . . . 435--460
                  Jan Vrbik and   
            Stuart M. Rothstein   Optimal spacing and weights in diffusion
                                  Monte Carlo  . . . . . . . . . . . . . . 461--468
                       S. Suhai   On the excitonic nature of the first UV
                                  absorption peak in polyene . . . . . . . 469--476
                       I. Mayer   Bond orders and valences from ab initio
                                  wave functions . . . . . . . . . . . . . 477--483
             Maurice Kibler and   
             Genevi\`eve Grenet   Energy levels of paramagnetic ions:
                                  Algebra. V. Weak-field models  . . . . . 485--495
                 John Avery and   
             Sòren Hvidt   Optical properties of large molecules
                                  and clusters in the Frenkel exciton
                                  picture  . . . . . . . . . . . . . . . . 497--510
                  Luke A. Burke   Synchronism in the Diels-Alder reaction  511--518
                J. S. Yadav and   
                  J. D. Goddard   Acetaldehyde photochemistry: Testing the
                                  additivity assumption and polarized
                                  basis set effects  . . . . . . . . . . . 519--526
              Roberto Cammi and   
              Caterina Ghio and   
                  Jacopo Tomasi   Neutral organic Lewis acids of $\pi$
                                  type . . . . . . . . . . . . . . . . . . 527--539
            Vincenzo Barone and   
             Francesco Lelj and   
                     Nino Russo   Conformational behavior of azabiphenyls  541--551
            Yves G. Smeyers and   
     A. Hernández-Laguna   Classical and quantum mechanical
                                  calculations of conformational
                                  probability density distributions.
                                  Two-rotor molecules  . . . . . . . . . . 553--562
       Bernard C. Laskowski and   
           Richard L. Jaffe and   
              Andrew Komornicki   Ab initio calculations of phenylene ring
                                  motions in polyphenylene oxide . . . . . 563--578
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 29, Number 4, April, 1986

               Au-Chin Tang and   
                    Qian-Shu Li   A structural rule of polyhedral boranes
                                  and heteroboranes  . . . . . . . . . . . 579--587
             P. J. Reynolds and   
              R. N. Barnett and   
              B. L. Hammond and   
               R. M. Grimes and   
              W. A. Lester, Jr.   Quantum chemistry by quantum Monte
                                  Carlo: Beyond ground-state energy
                                  calculations . . . . . . . . . . . . . . 589--596
                   J. Ladik and   
                    P. Otto and   
              A. K. Bakhshi and   
                        M. Seel   Quantum mechanical treatment of
                                  biopolymers as solids: Possible
                                  implications for carcinogenesis  . . . . 597--617
        Francis T. Marchese and   
             David L. Beveridge   Thermal motion from Monte Carlo
                                  simulations of aqueous ionic solutions   619--625
        M. P. Fülscher and   
                   E. L. Mehler   Analysis of nonadditivity effects and
                                  estimation of many-body effects in
                                  linear water chains  . . . . . . . . . . 627--638
            Robert R. Birge and   
                Brian M. Pierce   Semiclassical time-dependent theory of
                                  two-photon spectroscopy. The effect of
                                  dephasing in the virtual level on the
                                  two-photon excitation spectrum of
                                  isotachysterol . . . . . . . . . . . . . 639--656
                T. Cvita\vs and   
                 L. Klasinc and   
                     B. Kova\vc   High-resolution photoelectron spectrum
                                  of ozone . . . . . . . . . . . . . . . . 657--661
    Rudolf Zahradník and   
                    Pavel Hobza   Weak intermolecular interactions:
                                  Statics and dynamics . . . . . . . . . . 663--676
                Koichi Ohno and   
               Toshimasa Ishida   Basis-Set dependence of exterior
                                  electron distributions of molecular
                                  orbitals . . . . . . . . . . . . . . . . 677--688
            Shiro Matsumoto and   
            Kimiko Mizutani and   
          Atsushi Sekiguchi and   
              Takakazu Yano and   
                Masayuki Toyama   Ab initio calculations on the quenching
                                  of excited lithium atom by molecular
                                  hydrogen. I  . . . . . . . . . . . . . . 689--699
                Liu Chunwan and   
                Hua Jianmin and   
                 Chen Zhida and   
               Lin Zhenyang and   
                       Lu Jiaxi   The bonding properties of Mo Fe $s$
                                  clusters . . . . . . . . . . . . . . . . 701--715
              R. Bonaccorsi and   
                 E. Scrocco and   
                      J. Tomasi   Structural deformations of the DNA
                                  double helix in the first stages of DNA
                                  transcription studied with a simple
                                  model  . . . . . . . . . . . . . . . . . 717--735
              Bernd A. Hess and   
          Robert J. Buenker and   
               Praphull Chandra   Toward the variational treatment of
                                  spin-orbit and other relativistic
                                  effects for heavy atoms and molecules    737--753
                S. P. Karna and   
                       F. Grein   Semidiffuse states of diatomic
                                  molecules: Configuration interaction
                                  studies of the lowest $^2\Sigma^+$ and
                                  $^2\Delta$ states of NS, SiF, and CCl    755--766
            Brett I. Dunlap and   
                   Michael Cook   LCAO-X$\alpha$ calculations of
                                  rotational energy barriers---prototypes
                                  of chemical reactions  . . . . . . . . . 767--777
                    C. Daul and   
                     A. Goursot   The calculation of ligand-field
                                  multiplet states from
                                  multiple-scattering X$\alpha$ wave
                                  functions  . . . . . . . . . . . . . . . 779--792
              F. W. Kutzler and   
                C. T. White and   
                 J. W. Mintmire   Soliton defects in polyacetylene:
                                  Local-density functional results . . . . 793--797
         L. Harsányi and   
   P. Császár and   
   A. Császár and   
                    J. E. Boggs   Interpretation of the vibrational
                                  spectra of matrix-isolated uracil from
                                  scaled ab initio quantum mechanical
                                  force fields . . . . . . . . . . . . . . 799--815
             Steve Scheiner and   
               Paul Redfern and   
            Eric A. Hillenbrand   Factors influencing proton positions in
                                  biomolecules . . . . . . . . . . . . . . 817--827
                 A. Selmani and   
                 J. Andzelm and   
                  D. R. Salahub   Chemisorption of O and O$_2$ on Ag(110):
                                  An LCGTO--LSD cluster study  . . . . . . 829--842
                Marvin L. Cohen   Prediction of new materials and
                                  properties of solids . . . . . . . . . . 843--854
         Marek J. Wójcik   Theoretical interpretation of infrared
                                  spectra of the Cl H stretching vibration
                                  in the gaseous
                                  (Ch$_3$)$_2$O\dottedbondHCl complex  . . 855--865
               Gerald F. Thomas   On the minimization of the global
                                  variance in the 1-Reduced local-energy
                                  matrix . . . . . . . . . . . . . . . . . 867--873
                Ruth Mc Diarmid   The lower valence states of linear
                                  polyenes: Locations and identifications  875--881
              Brian T. Luke and   
              Gilda H. Loew and   
                   A. D. McLean   A theoretical examination of substituent
                                  effects on the detoxification reaction
                                  between glutathione and halogenated
                                  methanes . . . . . . . . . . . . . . . . 883--896
          Osvaldo Goscinski and   
               Vladimiro Mujica   Adiabatic coordinate separation and
                                  large $N$-dimensional limit in
                                  two-electron ions  . . . . . . . . . . . 897--908
           W. H. E. Schwarz and   
               L. Mensching and   
               P. Valtaznos and   
                 W. Von Niessen   A chemically useful definition of
                                  electron difference densities  . . . . . 909--914
                     Ph. Durand   Core--Valence correlations and
                                  relativistic effects in heavy atoms for
                                  molecular applications . . . . . . . . . 915--935
               Alberto Vela and   
      Andrés Cedillo and   
  José L. Gázquez   Interatomic interactions in density
                                  functional theory  . . . . . . . . . . . 937--948
                   R. Pucci and   
                    N. H. March   Generalized 1/Z expansion for
                                  heteronuclear molecules  . . . . . . . . 949--958
            K. E. Edgecombe and   
                     R. J. Boyd   Bond critical points in the electronic
                                  structures of binary hydrides  . . . . . 959--973
                 Irene Shim and   
      H. M. Nagarathna-Naik and   
              Karl A. Gingerich   Electronic structure calculations for
                                  the molecules Si$_2$ and Ge$_2$ using
                                  all electron ab initio HF--CI methods    975--991
                  A. Katrib and   
              B. D. El-Issa and   
                    R. Ghodsian   Multiple bonds and re(4 f) binding
                                  energies of some rhenium halides . . . . 993--999
                Carlos Sosa and   
           H. Bernhard Schlegel   Ab initio calculations on the barrier
                                  height for the hydrogen addition to
                                  ethylene and formaldehyde. The
                                  importance of spin projection  . . . . . 1001--1015
              Guang-Xian Xu and   
                  K. H. Hsu and   
                   Jingqing Ren   Electronic structure and chemical
                                  bonding of the dimer of
                                  bis($\eta^5$-cyclopentadienyl)ytterbium
                                  methyl . . . . . . . . . . . . . . . . . 1017--1024
              N. A. Baykara and   
                 J. Andzelm and   
              D. R. Salahub and   
                  S. Z. Baykara   Hydrogen chemisorption on, and diffusion
                                  through, palladium clusters  . . . . . . 1025--1032
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 29, Number 5, May, 1986

          Jonathan Tennyson and   
                C. J. Noble and   
                    P. G. Burke   Continuum states of the hydrogen
                                  molecule with the R-Matrix method  . . . 1033--1042
        R. Gáspár   Chairman'S remarks, session on systems
                                  containing heavy atoms: Paradoxes and
                                  problems of large-molecule and
                                  heavy-molecule calculations  . . . . . . 1043--1045
             Z. Barandiaran and   
                   L. Seijo and   
                S. Huzinaga and   
                 M. Klobukowski   Structure and properties of
                                  transition-metal compounds. A systematic
                                  study of basis set effects in ab initio
                                  SCF calculations . . . . . . . . . . . . 1047--1058
                   R. Broer and   
                 G. Aissing and   
           W. C. Nieuwpoort and   
                   L. F. Feiner   Hartree--Fock cluster study of
                                  interstitial transition metals in
                                  silicon  . . . . . . . . . . . . . . . . 1059--1066
                    I. Last and   
                        M. Baer   Analytical fitting of potential energy
                                  surfaces for the H$xy$ systems . . . . . 1067--1076
                R. Fournier and   
                  D. R. Salahub   Effect of hydrogen chemisorption on the
                                  magnetism of nickel clusters . . . . . . 1077--1089
                 J. Andzelm and   
                  D. R. Salahub   Chemisorption of CO on Pd(100): An
                                  lcgto-lsd cluster study  . . . . . . . . 1091--1104
                    P. J. Kuntz   The formation of Na$^+$ and Na ions from
                                  Na*($^2$P) atoms near a tungsten
                                  surface. II. Extended
                                  diatomics-in-molecules models  . . . . . 1105--1116
              J. A. Tossell and   
                J. H. Moore and   
                  J. K. Olthoff   Studies of unoccupied orbitals of BF$_3$
                                  and BCL$_3$ by electron transmission
                                  spectroscopy and multiple scattering
                                  X$\alpha$ calculations . . . . . . . . . 1117--1126
               D. Michalska and   
                    B. Hess and   
                 Andes, Jr. and   
                   L. J. Schaad   The effect of correlation energy (MP2)
                                  on computed vibrational frequencies  . . 1127--1137
         Joseph O. Hirschfelder   Laser and magnetic resonance propagators 1139--1146
                Dao-Kai Pan and   
               Jian-Nan Gao and   
                Hai-Lun Lin and   
             Ming-Bao Huang and   
            W. H. Eugen Schwarz   Some new aspects of bonding in
                                  cyclopropane . . . . . . . . . . . . . . 1147--1154
Jaime Fernáandez Rico and   
       Rafael Lóapez and   
            Miguel Paniagua and   
Jose Ignacio Fernáandez-Alonso   Atomic partitioning of two-center
                                  potentials for Slater basis  . . . . . . 1155--1164
                 Miklos Kertesz   Electronic structure of highly doped
                                  conducting polymers  . . . . . . . . . . 1165--1176
             Gita Subba Rao and   
                R. S. Tyagi and   
                   R. K. Mishra   Calculation of the minimum energy
                                  conformation of biomolecules by using a
                                  global optimization technique. V.
                                  Preferred conformations of the
                                  thyrotropin-releasing hormone  . . . . . 1177--1180
                 E. Poulain and   
           J. Garcia-Prieto and   
                 M. E. Ruiz and   
                      O. Novaro   Some theoretical studies on hydrogen
                                  molecule capture by platinum atoms . . . 1181--1190
        Robert J. Brenstein and   
                 Steve Scheiner   The basis set dependence of structures
                                  and energies of various states of
                                  cyclodisiloxane  . . . . . . . . . . . . 1191--1208
            Bernard Kirtman and   
                Celso P. Demelo   Accurate local-space treatment of
                                  hydrogen bonding in large systems  . . . 1209--1222
             G. J. B. Hurst and   
               P. W. Fowler and   
                A. J. Stone and   
               A. D. Buckingham   Intermolecular forces in van der Waals
                                  dimers . . . . . . . . . . . . . . . . . 1223--1239
                A. M. Sapse and   
               L. M. Fugler and   
                     D. Cowburn   An ab initio study of intermolecular
                                  hydrogen bonding between small peptide
                                  fragments  . . . . . . . . . . . . . . . 1241--1251
                Misako Aida and   
              Chikayoshi Nagata   An ab initio molecular orbital study on
                                  the stacking interaction between nucleic
                                  acid bases: Dependence on the sequence
                                  and relation to the conformation . . . . 1253--1261
              William J. Taylor   Rayleigh--Schrödinger perturbation theory
                                  for many-electron systems with
                                  partitioning of configurations by orders
                                  of excitation. II. Analysis of the
                                  ground state wavefunction and energy . . 1263--1275
               H. Chermette and   
                     A. Goursot   Is the self energy proportional to
                                  electronic relaxation? . . . . . . . . . 1277--1282
                O. P. Singh and   
                    J. S. Yadav   Similarity transformation of the ab
                                  initio density matrix  . . . . . . . . . 1283--1290
          Georg Hohlneicher and   
                Michael Gutmann   Two particle transition density and two
                                  particle bond order and their
                                  applications to electronic energy shifts
                                  caused by two particle interactions via
                                  geometric deformations . . . . . . . . . 1291--1302
                   Sun Huai and   
                Tian An-min and   
                    Yan Guo-Sen   Research in the method of large
                                  molecular calculations utilizing
                                  transferability of LMO . . . . . . . . . 1303--1324
           N. N. Tyutyulkov and   
            S. C. Karabunarliev   Structure and properties of nonclassical
                                  polymers. III. Magnetic characteristics
                                  at finite temperatures . . . . . . . . . 1325--1337
               Mukesh Kumar and   
             A. N. Tripathi and   
           Vedene H. Smith, Jr.   Scattering of high-energy electrons and
                                  x-rays from molecules: The 10-electon
                                  series Ne, HF, H$_2$O, NH$_3$, and
                                  CH$_4$ . . . . . . . . . . . . . . . . . 1339--1349
            Fernando Ruette and   
  Eduardo V. Ludeñta and   
       Antonio Hernández   A theoretical study of hydrogen surface
                                  coverage over Ni(100)  . . . . . . . . . 1351--1364
                M. Georgiev and   
                  A. Gochev and   
                A. Diaz-Gongora   Quantum theory of dielectric relaxation
                                  in polar solids  . . . . . . . . . . . . 1365--1372
 A. Gonzáalez-Lafont and   
                J. M. Lluch and   
                   A. Oliva and   
             J. Bertrágn   Theoretical study of several
                                  Fe(H$_2$O)$_n^{2+}$ clusters at
                                  different temperatures . . . . . . . . . 1373--1382
              I. Savatinova and   
                   E. Anachkova   Dynamical and structural aspects of
                                  water in potassium ferrocyanide
                                  trihydrate . . . . . . . . . . . . . . . 1383--1396
                    C. E. Brion   Looking at orbitals in the laboratory:
                                  The experimental investigation of
                                  molecular wavefunctions and binding
                                  energies by electron momentum
                                  spectroscopy . . . . . . . . . . . . . . 1397--1428
                 Z. Smedarchina   Strong nonadiabatic effects in reactions
                                  of photoisomerization  . . . . . . . . . 1429--1435
          Georg Hohlneicher and   
                Bernd Marquardt   Final state effects in the
                                  photoionization process  . . . . . . . . 1437--1455
          Akitomo Tachibana and   
           Masataka Nagaoka and   
                   Tokio Yamabe   Dynamic perturbation theory of energy
                                  transfer in nonrigid molecular systems:
                                  Vibrational predissociation of I$_2$He
                                  van der Waals molecule . . . . . . . . . 1457--1462
           Bruce C. Garrett and   
              Donald G. Truhlar   Thermal and state-selected rate constant
                                  calculations for O($^3$p) $+$ H$_2$
                                  $\rightarrow$ OH $+$ H and isotopic
                                  analogs  . . . . . . . . . . . . . . . . 1463--1482
                M. D. Girardeau   Theory of half-collision cross sections  1483--1492
          Ralph Eric Turner and   
            Masayoshi Senba and   
             Donald J. Arseneau   On the pressure dependence of the muon
                                  spin polarization in mixtures of noble
                                  gases  . . . . . . . . . . . . . . . . . 1493--1502
              Paul Friedman and   
                Leland C. Allen   The electronic structure of
                                  4H-pyran-4-one and its sulfur analogues  1503--1512
            D. L. Beveridge and   
                   M. Mezei and   
             G. Ravishanker and   
                     B. Jayaram   Free energy simulations: Applications to
                                  the study of liquid water, hydrophobic
                                  interactions and solvent effects on
                                  conformational stability . . . . . . . . 1513--1523
               Vipin Srivastava   The case of disordered two-dimensional
                                  electron systems . . . . . . . . . . . . 1525--1533
          Ma\lgorzata Witko and   
Vlasta Bona\vci\'c-Koutecký   The pseudopotential-CI study of the
                                  interaction between ethylene and metal
                                  atoms, metal Oxides, and their cations
                                  (Me $=$ Be, Mg, and Zn)  . . . . . . . . 1535--1554
              Massimo Simonetta   The theoretical approach to surface
                                  chemistry and heterogeneous catalysis    1555--1560
                  D. Schuch and   
                    K.-M. Chung   From macroscopic irreversibility to
                                  microscopic reversibility via a
                                  nonlinear Schrödinger-type field equation 1561--1573
                Ahmad Waleh and   
            Jack R. Collins and   
              Gilda H. Loew and   
                   M. C. Zerner   Calculated electronic spectra of model
                                  ferric cytochrome P450 complexes . . . . 1575--1589
             S. Kohda-Sudoh and   
                    S. Katagiri   The proton affinity and the structure of
                                  protonated species of methylsilane . . . 1591--1598
           Ourida Ouamerali and   
                    Jose Gayoso   Étude MNDO des composés conjugués
                                  enneagonaux. (French) [MNDO study of
                                  $n$-ary conjugated composites] . . . . . 1599--1624
                   S. Odiot and   
                 M. Peyrard and   
                  J. Schnur and   
                        E. Oran   Molecular theory and cooperative
                                  mechanism of shock waves-induced
                                  detonations in energetic molecular
                                  crystals . . . . . . . . . . . . . . . . 1625--1634
            B. H. Cardelino and   
            W. H. Eberhardt and   
                  R. F. Borkman   Electronic charge density and mean
                                  kinetic energy of lithium orbitals in
                                  LiH, LiH$^+$, Li$_2$, Li$_2^+$,
                                  LiH$_2^+$, and Li$_2$H$^+$ . . . . . . . 1635--1649
           Per-Olov Löwdin   On the state of the art of quantum
                                  chemistry  . . . . . . . . . . . . . . . 1651--1683
                      Anonymous   Announcement . . . . . . . . . . . . . . 1685--1685
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 29, Number 6, June, 1986

                      T. K. Lim   Double symmetrization and the linearly
                                  independent spin eigenfunctions  . . . . 1687--1695
        James R. Rabinowitz and   
        Krishnan Namboodiri and   
                Harel Weinstein   A finite expansion method for the
                                  calculation and interpretation of
                                  molecular electrostatic potentials . . . 1697--1704
            Yves G. Smeyers and   
          G. Delgado-Barrio and   
   L. Doreste-Suárez and   
   J. M. Martin-González   The omega function for the lithium atom  1705--1712
             Marten J. Ten Hoor   On optimization procedures based upon
                                  the atomic Thomas--Fermi energy  . . . . 1713--1734
                 John Avery and   
            Peter Sommer Larsen   Construction of orbital angular momentum
                                  eigenfunctions for many-particle systems
                                  by harmonic projection . . . . . . . . . 1735--1743
           Kalyan Kumar Das and   
               D. Mukherjee and   
            S. P. Bhattacharyya   Structural features of some small
                                  carbonyls in the $^{1,3}$n$\pi$ states:
                                  An MCSCF study . . . . . . . . . . . . . 1745--1754
                 Roberto Dovesi   On the role of symmetry in the ab initio
                                  Hartree--Fock
                                  linear-combination-of-atomic-orbitals
                                  treatment of periodic systems  . . . . . 1755--1774
            Rajendra Bhatia and   
            Kalyan K. Mukherjea   On weighted Löwdin orthogonalization  . . 1775--1778
                     Zhenyi Wen   Calculation of $S_{N1 + N2} \supset
                                  S_{N1} \otimes s_{n2}$ and $U(n_1 + n_2)
                                  \supset u(n_1) \otimes u(n_2)$
                                  subduction coefficients by using spin
                                  graph  . . . . . . . . . . . . . . . . . 1779--1787
         Tapani A. Pakkanen and   
            Marina Lindblad and   
              Risto S. Laitinen   Molecular valence calculations based on
                                  stepwise approximations for
                                  orthogonality and core-valence
                                  interactions . . . . . . . . . . . . . . 1789--1797
            O. V. Gritsenko and   
         A. A. Bagaturjants and   
                 V. B. Kazansky   Model universal Coulomb hole function
                                  for many-electron systems  . . . . . . . 1799--1813
              V. A. Zasukha and   
                   S. V. Volkov   Theory and mechanism of electron
                                  transfer at low temperatures . . . . . . 1815--1824
               Renato Colle and   
      Alessandro Fortunelli and   
                Oriano Salvetti   A mixed basis set of Slater and Gaussian
                                  functions for molecular calculations . . 1825--1837
              Jean-Louis Calais   Book review: \booktitleMolecular
                                  Structure and Conformation. Progress in
                                  Theoretical Organic Chemistry, Vol. 3,
                                  I. G. Csizmadia (Ed.). Elsevier
                                  Scientific Publishing Company,
                                  Amsterdam, 1982, 344 pp  . . . . . . . . 1839--1839
                  Erkki Brandas   Book Review: \booktitlePseudopotential
                                  Theory of Atoms and Molecules. By
                                  Levente Szasz. Wiley, New York, 1985 . . 1841--1841
                  Orlando Tapia   Book Review: \booktitleMolecular Quantum
                                  Electrodynamics: An Introduction to
                                  Radiation-Molecular Interactions. By D.
                                  P. Craig and T. Thirunamachandran.
                                  Academic Press, London, 1984 . . . . . . 1843--1844
         Barbara A. Seiders and   
          Alan A. Brimfield and   
             Kenneth Hunter and   
          Michael C. Zerner and   
       George D. Purvis III and   
              W. Daniel Edwards   A quantum mechanical investigation into
                                  the fine specificity of the antibodies
                                  to soman, BE2, and CC1 . . . . . . . . . 1845--1845
                     E. A. Lang   Announcement . . . . . . . . . . . . . . 1847--1847
                 Joshua Jortner   Announcement . . . . . . . . . . . . . . 1849--1849
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 30, Number 1, July, 1986

                   C. Frishberg   Slater determinant from atomic form
                                  factors  . . . . . . . . . . . . . . . . 1--5
                      Jai Singh   Composite exciton-phonon states in
                                  molecular crystals . . . . . . . . . . . 7--18
                  Jai Singh and   
                    A. Thilagam   Exciton trapping by emitting two phonons
                                  at impurities in molecular crystals  . . 19--25
                       I. Adawi   Electron density near an impurity  . . . 27--29
                   Sven Larsson   Electron transport in condensed matter.
                                  A novel approach using quantum chemical
                                  methods  . . . . . . . . . . . . . . . . 31--49
        Bernard J. Laurenzi and   
               Madeline F. Mall   Critical phenomena in isoelectronic
                                  diatomic sequences---the 14-electron
                                  sequence . . . . . . . . . . . . . . . . 51--75
              M. B. Ferraro and   
              M. A. Natielo and   
                R. H. Contreras   The use of inner projections of the
                                  polarization propagator to study
                                  different contributions to the magnetic
                                  shielding tensor. I. Proton deshielding
                                  by steric compression  . . . . . . . . . 77--88
            Hanno Esséan   Correlation with independent particle
                                  orbitals . . . . . . . . . . . . . . . . 89--95
                      H. Vogler   Structures and $^1$H-chemical shifts of
                                  conjugation deficient hydrocarbons . . . 97--107
           M. C. dos Santos and   
              C. P. de Melo and   
                   H. S. Brandi   Unified treatment of the electronic
                                  structure of organic conjugated polymers 109--118
                 E. Proinov and   
                  N. Neshev and   
                     A. Andreev   The concept of the topological atom
                                  within the MO-LCAO approach. I. On the
                                  effective charge of an atom-in-molecule  119--126
            H. H. Greenwood and   
                    J. S. Plant   Ab initio theory of hydrogen bonding in
                                  vitamin B$_6$  . . . . . . . . . . . . . 127--136
                 Yanbo Ding and   
                    Xiaoyuan Fu   Investigation of the hydrogen bonds
                                  between formaldehyde and hydrogen
                                  halides by pseudopotential Ab Initio
                                  method . . . . . . . . . . . . . . . . . 137--142
             A. Van Groenendael   Usage de l'alg\`egbre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ états. VI. Équations
                                  linéaires d'évolution positive. (French)
                                  [Use of Lie algebra ${\rm su}(n)$ in the
                                  study of quantum systems of $n$ states.
                                  VI. Positive linear equations of
                                  evolution] . . . . . . . . . . . . . . . 143--153
                Carlos Sosa and   
           H. Bernhard Schlegel   Ab initio calculations on the barrier
                                  height for the hydrogen addition to
                                  ethylene and formaldehyde. The
                                  importance of spin projection  . . . . . 155--156
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 30, Number 2, August, 1986

             Mark E. Casida and   
               John E. Harriman   Geometry of density matrices. VI.
                                  Superoperators and unitary invariance    161--212
          Krishan K. Sharma and   
               Anil K. Aggarwal   An MNDO study of the reaction of
                                  methanol with fulminic acid and
                                  acetonitrile oxide . . . . . . . . . . . 213--224
              Andrzej Le\'s and   
       Iván Ortega-Blake   Tautomerism of uracil, cytosine,
                                  isocytosine, and some of their
                                  thio-derivatives . . . . . . . . . . . . 225--237
                Peter Karadakov   The spin-projected Hartree--Fock method:
                                  Direct optimization schemes and
                                  stability conditions . . . . . . . . . . 239--264
         Keerthi Jayasuriya and   
              David J. Williams   Molecular electrostatic potential
                                  studies on antiepileptic drug: Troxidone 265--273
                        P. Otto   On the stability of single- and
                                  double-stranded DNA helices: The
                                  application of the PPT-MCF method on
                                  large fragments of DNA . . . . . . . . . 275--288
             Takayuki Shoda and   
               Takeshi Noro and   
             Tsutomu Nomura and   
                     Kimio Ohno   The electronic structure of low-lying
                                  excited states of two model systems of
                                  retinal  . . . . . . . . . . . . . . . . 289--302
              Roberto Cammi and   
              Caterina Ghio and   
                  Jacopo Tomasi   Erratum  . . . . . . . . . . . . . . . . 303--304
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 30, Number 3, September, 1986

                  P. Csavinszky   A variational approach to the solution
                                  of Poisson's equation in prolate
                                  spheroidal coordinates . . . . . . . . . 305--309
          Hiroshi Kashiwagi and   
            Fumihiko Hirota and   
            Umpei Nagashima and   
               Toshikazu Takada   Ab initio MO calculations on the
                                  chlorophyll--water system and estimation
                                  of the structure of the special pair . . 311--326
                M. D. Gould and   
                      J. Paldus   Unitary group approach to general system
                                  partitioning. I. Calculation of $U(n =
                                  n_1 + n_2) \colon U (n_1) \times u(n_2)$
                                  reduced matrix elements and reduced
                                  Wigner coefficients  . . . . . . . . . . 327--363
                    M. D. Gould   Unitary group approach to general system
                                  partitioning. II. U (n) matrix element
                                  evaluation in a composite basis  . . . . 365--389
     Rafael Ramíarez and   
           Michael C. Böhm   Simple geometric generation of special
                                  points in brillouin-zone integrations.
                                  Two-dimensional Bravais lattices . . . . 391--411
           A. B. Sannigrahi and   
          Sigrid D. Peyerimhoff   Ab initio SCF and CI study of the
                                  electronic structure of the trichlorine
                                  radical  . . . . . . . . . . . . . . . . 413--420
   J. Juanós I. Timoneda   Alternative derivation of perturbation
                                  expansions in the projection operator
                                  formalism  . . . . . . . . . . . . . . . 421--431
                Harrell Sellers   Analytical force constant calculation as
                                  a minimization problem . . . . . . . . . 433--436
               Vladimiro Mujica   Book Review: \booktitleSemi-Empirical
                                  methods of quantum chemistry. By Joanna
                                  Sadlej (1979), translated by Ian L.
                                  Cooper, Uppsala: Ellis Horwood Limited,
                                  1985 . . . . . . . . . . . . . . . . . . 437--437
           W. H. E. Schwarz and   
               L. Mensching and   
              P. Valtazanos and   
                 W. Von Niessen   A chemically useful definition of
                                  electron difference densities  . . . . . 439--444
                Yngve Öhrn   The agp-based polarization propagator    445--447
                S. P. Karna and   
                       F. Grein   Erratum: Semidiffuse states of diatomic
                                  molecules: Configuration interaction
                                  studies of the lowest $^2\Sigma^+$ and
                                  $^2\Delta$ states of NS, SiF, and CCI    449--449
                 John P. Perdew   Density functional theory and the band
                                  gap problem  . . . . . . . . . . . . . . 451--451
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 30, Number 4, October, 1986

                    Y. Takahata   A HAM/3 study of substituted benzenes    453--465
           A. Lledós and   
          J. Bertrán and   
               Oscar N. Ventura   Water-Chain intervention in the
                                  ketonization of vinyl alcohol. An ab
                                  initio study . . . . . . . . . . . . . . 467--477
        Per Åke Malmqvist   Calculation of transition density
                                  matrices by nonunitary orbital
                                  transformations  . . . . . . . . . . . . 479--494
             Eugene S. Kryachko   On the red shift of OH stretching region
                                  vibrations in ice and water  . . . . . . 495--508
                A. I. Panin and   
               Yu. G. Khait and   
                N. N. Gorinchoy   Structure of MCSCF electronic energy
                                  domain . . . . . . . . . . . . . . . . . 509--541
                Kazuhiro Ishida   Spin and charge densities from
                                  Hiller--Sucher--Feinberg identities.
                                  Test calculations for He, B, C, N, O,
                                  and F atoms and H$_2$O, N$_2$, and
                                  CH$_3$ molecules . . . . . . . . . . . . 543--562
                    M. Seel and   
                      G. Del Re   Accurate SCF computations on hydrogen
                                  bonds: Role of polarization functions on
                                  the bridge hydrogen atom . . . . . . . . 563--566
         Marek J. Wójcik   Note on theoretical interpretation of
                                  infrared spectra of Cl H and Cl D in
                                  gaseous (CH$_3$)$_2$O $\cdot$ HCl and
                                  (CH$_3$)$_2$O $\cdot$ DCl complexes  . . 567--569
                   S. Olszewski   Angular-Momentum quantization applied to
                                  the Thomas--Fermi atom . . . . . . . . . 571--571
              William J. Taylor   Rayleigh--Schrödinger perturbation theory
                                  for many-electron systems with
                                  partitioning of configurations by orders
                                  of excitation. II. Analysis of the
                                  ground-state wavefunction and energy . . 573--573
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 30, Number 5, November, 1986

          Akitomo Tachibana and   
             Takayuki Inoue and   
               Tokio Yamabe and   
                     Kenzi Hori   Vibronic interaction in one-dimensional
                                  polymer  . . . . . . . . . . . . . . . . 575--579
   J. S. Gómez-jeria and   
            Renato R. Contreras   Theoretical study of lithium-fluoride
                                  and lithium-chloride ion pairs in
                                  aqueous solution. An SCF-CNDO /2
                                  approach including continuum solvent
                                  effects  . . . . . . . . . . . . . . . . 581--590
       Tomislav P. \vZivkovi\'c   Butadiene and benzene $\pi$-electron SCF
                                  ground states in the bond orbital
                                  resonance theory approach  . . . . . . . 591--615
           Ludwik Adamowicz and   
        James C. Ellenbogen and   
          E. A. McCullough, Jr.   Extended-Koopmans-theorem approach to ab
                                  initio calculations upon the ground
                                  state and first excited state of the LiH
                                  anion  . . . . . . . . . . . . . . . . . 617--623
               G. L. Gutsev and   
             A. I. Boldyrev and   
              A. A. Ovchinnikov   Energies of optical excitations and
                                  ionization potentials for hydrocarbons
                                  with multiple bonds according to results
                                  of the DVM--X$_\alpha$ calculations  . . 625--631
            Katsufumi Hashimoto   Exact results on homopolar singlet
                                  excitation energies of the Hubbard model
                                  for linear polyenes  . . . . . . . . . . 633--646
               G. L. Gutsev and   
             A. I. Boldyrev and   
              A. A. Ovchinnikov   The electronic structure of
                                  all-trans-polyenes C$_{2n}$H$_{2n + 2}$,
                                  $n = 3{\rm --}7$ . . . . . . . . . . . . 647--661
       A. Gonz\`alez-Lafont and   
                J. M. Lluch and   
                   A. Oliva and   
              J. Bertrán   An intermolecular potential function for
                                  the Fe(II)--H$_2$O system from ab initio
                                  calculations . . . . . . . . . . . . . . 663--670
   J. Férnandez Rico and   
      J. R. Alvarez-Collado and   
                M. Paniagua and   
                R. López   Transferability of atomic descriptions
                                  in molecules . . . . . . . . . . . . . . 671--684
  E. A. de Andrada E. Silva and   
        I. C. da Cunha Lima and   
           A. Ferreira da Silva   The variational alternant molecular
                                  orbital method for $3$-D and $2$-D
                                  hydrogen molecule  . . . . . . . . . . . 685--694
             Samuel J. Cole and   
        Krzysztof Szalewicz and   
             Rodney J. Bartlett   Nitromethane dimer potential energy
                                  surface studies  . . . . . . . . . . . . 695--711
                Harrell Sellers   Analytical force constant calculation as
                                  a minimization problem . . . . . . . . . 713--713
                      Anonymous   Announcement . . . . . . . . . . . . . . 715--715
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 30, Number 6, December, 1986

        Donald D. Robertson and   
       Vedene H. Smith, Jr. and   
           Alfredo M. Simas and   
                Ajit J. Thakkar   The quality of $s$-orbitals determined
                                  by least-squares fitting and constrained
                                  variational methods  . . . . . . . . . . 717--735
                 R. D. Kent and   
                 M. Schlesinger   Graphical unitary group approach to
                                  arbitrary spin representations . . . . . 737--750
              Colin Thomson and   
        Christopher A. Reynolds   A theoretical study of N-nitrosamine
                                  metabolites: Possible alkylating species
                                  in carcinogenesis by N,N'-dimethyl
                                  nitrosamine  . . . . . . . . . . . . . . 751--762
  Philippa E. Bowen-Jenkins and   
             W. Graham Richards   Quantitative measures of similarity
                                  between pharmacologically active
                                  compounds  . . . . . . . . . . . . . . . 763--768
           John P. Lafemina and   
                   John P. Lowe   Degeneracy lifting in graphite and boron
                                  nitride: a perturbational approach . . . 769--782
              K. V. Dinesha and   
              Suman B. Iyer and   
        Saraswathi Vishveshwara   Energy expressions for atomic
                                  configurations in the L--S coupling
                                  scheme . . . . . . . . . . . . . . . . . 783--790
            O. V. Gritsenko and   
         A. A. Bagaturyants and   
               G. M. Zhidomirov   On the construction of the effective
                                  pair correlation function with the fixed
                                  zero value at the points where two
                                  electron positions coincide  . . . . . . 791--797
              W\lodzis\law Duch   From determinants to spin
                                  eigenfunctions---a simple algorithm  . . 799--807
               J. Karwowski and   
                       J. Kobus   The Dirac second-order equation and an
                                  improved quasirelativistic theory of
                                  atoms  . . . . . . . . . . . . . . . . . 809--819
          Munetaka Takeuchi and   
           Makoto Nagashima and   
             Kiyoshi Tanaka and   
           Shigehiro Konaka and   
                   Masao Kimura   Experimental and theoretical studies of
                                  small-angle electron scattering by the
                                  water molecule . . . . . . . . . . . . . 821--830
             Marten J. Ten Hoor   Atomic Thomas--Fermi theory and electron
                                  subshell filling . . . . . . . . . . . . 831--844
         A. Largo-Cabrerizo and   
             J. Largo-Cabrerizo   The correlation effects at a local
                                  level. CI partitions . . . . . . . . . . 845--852
   Federico Moscardó and   
       Emilio San-Fabián   Dynamical analysis of correlated
                                  wavefunctions  . . . . . . . . . . . . . 853--865
             Erkki Brändas   Book Review: \booktitleMathematics and
                                  computational concepts in chemistry.
                                  Edited by Nenad Trinajsti\'c, Wiley,
                                  1985 . . . . . . . . . . . . . . . . . . 867--867
              Jean-Louis Calais   Book Review: \booktitleSolitons in
                                  molecular systems. By A. S. Davydov,
                                  Reidel, Dordrect, 1985 . . . . . . . . . 869--869
              Jean-Louis Calais   Book Review: \booktitleVibronic
                                  coupling. By G. Fischer, Academic,
                                  London, 1984 . . . . . . . . . . . . . . 871--871
              Mario A. Natiello   Book Review: \booktitleOrbitals, terms
                                  and states. By Malcom Gerloch. Wiley,
                                  Chichester, 1986 . . . . . . . . . . . . 873--873
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 30, Number S13, March 6--8, 1986

                   Magnus Faxen   Welcome address  . . . . . . . . . . . . 1--1
                    N. H. March   Differential equation for the electron
                                  density in large molecules . . . . . . . 3--8
        James R. Rabinowitz and   
              Stephen B. Little   Multipole expansion techniques for the
                                  calculation and characterization of
                                  molecular electrostatic potentials . . . 9--18
               Sephali Guha and   
              Devashis Majumdar   A study of the electrostatic potential
                                  maps for several GABA
                                  ($\gamma$-aminobutyric acid) inhibitors
                                  of restricted conformation . . . . . . . 19--37
              Ronald Pethig and   
           Jonathan A. R. Price   The influence of electrostatic
                                  interactions on the activity of lysozyme 39--51
               R. H. Davies and   
              R. D. Bagnall and   
                  B. Crooks and   
                 W. G. M. Jones   Anesthetic potency and the perturbation
                                  of positive ion or proton acceptor sites
                                  in the nerve membrane  . . . . . . . . . 53--70
           Ingrid J. Kurnig and   
                 Steve Scheiner   Additivity of the effects of external
                                  ions and dipoles upon the energetics of
                                  proton transfer  . . . . . . . . . . . . 71--79
                   H. Broch and   
                   D. Vasilescu   Conformation and electrostatic
                                  properties quantum determination of the
                                  new radioprotector and anticancer drug
                                  I-102  . . . . . . . . . . . . . . . . . 81--94
                Bernard Pullman   A few considerations on quinones as
                                  antitumor agents . . . . . . . . . . . . 95--105
             George P. Ford and   
           Christopher T. Smith   An MNDO molecular orbital study of the
                                  reactions of protonated oxirane with
                                  simple nucleophiles  . . . . . . . . . . 107--119
                 Anil Saran and   
               Lalit N. Patnaik   Molecular orbital studies on nucleoside
                                  antibiotics VIII. Conformation of
                                  5-substituted uridines . . . . . . . . . 121--131
     Marek J. Wójcik and   
          Akiko Y. Hirakawa and   
               Masamichi Tsuboi   Ab initio calculation of cubic force
                                  constants in formamide monomer,
                                  formamide dimer, formic acid dimer and
                                  their D, D$_2$ and D$_4$ derivatives. An
                                  estimation of Fermi resonance and
                                  intra--intermolecular coupling . . . . . 133--142
              J. R. Collins and   
                 B. T. Luke and   
                     G. H. Loew   Quantum mechanical study of putative
                                  intermediates in adduct formation by the
                                  suicide substrate ethylene with
                                  cytochrome P-450 . . . . . . . . . . . . 143--154
          Richard B. Brandt and   
             Jerome E. Laux and   
            Steven W. Yates and   
            Marvin R. Boots and   
              Colin Thomson and   
                     Colin Edge   Inhibition of glyoxalase I in vitro by
                                  coumarin and coumarin derivatives  . . . 155--165
      Subhashini Srinivasan and   
           Masayuki Shibata and   
                    Robert Rein   Multistep modeling of protein structure:
                                  Application to bungarotoxin  . . . . . . 167--174
                V. Kothekar and   
                    Mrigank and   
              A. K. Royyuru and   
                       A. Kalia   Influence of local excitations in DNA
                                  conformation on binding of
                                  nonintercalating antitumor antibiotic in
                                  the minor groove . . . . . . . . . . . . 175--183
                   A. Kalia and   
              A. K. Royyuru and   
                    Mrigank and   
                    V. Kothekar   Sequence-specific recognition of DNA by
                                  lac-repressor headpiece  . . . . . . . . 185--194
           Peter R. C. Gascoyne   Theoretical criteria for the production
                                  of long-lived populations of cytotoxic
                                  free radicals  . . . . . . . . . . . . . 195--207
                  Teuvo Kohonen   Self-organization, memorization, and
                                  associative recall of sensory
                                  information by brain-like adaptive
                                  networks . . . . . . . . . . . . . . . . 209--221
                  Sidney W. Fox   Molecular selection in a unified
                                  evolutionary sequence  . . . . . . . . . 223--235
              A. S. Prakash and   
                I. S. Zegar and   
                H. L. Price and   
                 P. R. Lebreton   Time-resolved fluorescence studies of
                                  the effects of metabolism on the in
                                  vitro reversible binding and
                                  accumulation of benzo[a]pyrene in DNA    237--250
                 L. Klasinc and   
                   I. Novak and   
               A. Sablji\'c and   
              S. P. Mcglynn and   
                     L. Klasinc   Photoelectron spectroscopy of
                                  biologically active molecules. 12.
                                  Benzene-containing amides  . . . . . . . 251--260
       George D. Purvis III and   
                Chris Culberson   Using density gradients to map atomic
                                  structure on molecular isodensities  . . 261--265
          John C. Culberson and   
       George D. Purvis III and   
          Michael C. Zerner and   
             Barbara A. Seiders   An investigation into the specificity of
                                  soman analogues toward the antibody BE2
                                  using electrostatic potentials . . . . . 267--276
    Fulvia M. L. G. Stamato and   
            Julia M. Goodfellow   Computer simulations of amino acid
                                  zwitterions in solution  . . . . . . . . 277--286
           Willis B. Person and   
       Krystyna Szczepaniak and   
              Marian Szczesniak   Keto-enol tautomerism of guanine and
                                  9-methylguanine monomers . . . . . . . . 287--289
                Matesh N. Varma   Radiobiology and radiological and
                                  chemical physics research as an aid in
                                  development of carcinogenesis models . . 291--295
                  Colin Thomson   Some recent developments concerning the
                                  mechanisms of tumor promotion  . . . . . 297--305
          János J. Ladik   The initiation of carcinogenesis in the
                                  cell . . . . . . . . . . . . . . . . . . 307--310
           Per-Olov Löwdin   Comments on some models of
                                  carcinogenesis . . . . . . . . . . . . . 311--317
          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 30, Number S20, March 10--15, 1986

          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--2
                      Anonymous   List of participants . . . . . . . . . . 3--12
                  Harold Hanson   Remarks at the Sanibel Symposium,
                                  Marineland, Florida, March 12, 1986  . . 13--19
              Daniel Bessis and   
                Carlos R. Handy   Systematic construction of upper and
                                  lower bounds to the ground state energy
                                  of the Schrödinger equation . . . . . . . 21--32
                  G. Campoy and   
                       A. Palma   On the numerical solution of the
                                  Schrödinger equation with a polynomial
                                  potential  . . . . . . . . . . . . . . . 33--43
             J. R. Mohallem and   
             R. M. Dreizler and   
                       M. Trsic   A Griffin--Hill--Wheeler version of the
                                  Hartree--Fock equations  . . . . . . . . 45--55
                     John Avery   Many-dimensional hydrogenlike wave
                                  functions and the quantum mechanical
                                  many-body problem  . . . . . . . . . . . 57--63
        J. \vCí\vzek and   
                   E. R. Vrscay   Lower bounds to ground state eigenvalues
                                  of the Schrödinger equation via optimized
                                  inner projection: Application to quartic
                                  and sextic anharmonic oscillators  . . . 65--72
               Nils Elander and   
            Peter Krylstedt and   
         Erkki Brändas and   
                   Erik Engdahl   The $R$ matrix: Its relation to
                                  Titchmarsh--Weyl theory and its complex
                                  rotated analogue . . . . . . . . . . . . 73--80
          Walter B. England and   
         Thomas E. Sorensen and   
                David M. Silver   Lewis structures and Feynman diagrams:
                                  The treatment of geminal correlation in
                                  Fock space . . . . . . . . . . . . . . . 81--94
              Everett G. Larson   A solvable model with an extreme AGP
                                  ground state: Relationships among
                                  fermion pairs, pairons, and natural spin
                                  geminals . . . . . . . . . . . . . . . . 95--107
           Reinaldo Baretty and   
          Yasuyuki Ishikawa and   
                 Jose F. Nieves   Momentum space approach to the
                                  relativistic atomic structure
                                  calculations . . . . . . . . . . . . . . 109--117
             Erkki Brändas   The method of complex scaling  . . . . . 119--127
                     Shih-I Chu   The complex scaling method: Application
                                  to autoionization, predissociation, and
                                  multiphoton resonances . . . . . . . . . 129--146
                  Peter Winkler   Sum-rules in resonance calculations with
                                  complex coordinates  . . . . . . . . . . 147--151
                    D. J. Klein   Chemical graph-theoretic cluster
                                  expansions . . . . . . . . . . . . . . . 153--171
            Klaus Szymanski and   
    Wolfgang R. Müller and   
                Jan V. Knop and   
             Nenad Trinajsti\'c   On the identification numbers for
                                  chemical structures  . . . . . . . . . . 173--183
             Milan Randi\'c and   
            Howard E. Zimmerman   A graph theoretical approach to Möbius
                                  systems in organic chemistry . . . . . . 185--201
             Milan Randi\'c and   
             Faith E. Nettleton   On the stability of conjugated
                                  hydrocarbon ions . . . . . . . . . . . . 203--218
        Pawel M. Koz\lowski and   
            Roman F. Nalewajski   A graph approach to the gradient
                                  expansion of density functionals . . . . 219--226
                  R. Bruce King   Graph theory in the study of metal
                                  cluster bonding topology: Applications
                                  to metal clusters having fused polyhedra 227--238
        Edward A. Boudreaux and   
          Stephen P. Doussa and   
            Mariusz Klobukowski   Nonempirical self-consistent modified
                                  extended Hückel calculations on
                                  heavy-metal systems. II. Electronic
                                  structure, bonding, and spectra of the
                                  binuclear Pt$_2$(P$_2$O$_5$H$_2$) ion    239--252
            Peter Krylstedt and   
               Nils Elander and   
             Erkki Brändas   Complex scaled local density
                                  calculations: A review of recent
                                  developments . . . . . . . . . . . . . . 253--269
                  P. Csavinszky   Investigation of the Lieb--Thirring
                                  lower bound to the electronic kinetic
                                  energy via an energy--density functional
                                  approach . . . . . . . . . . . . . . . . 271--276
  Aníabal Sierraalta and   
       Eduardo V. Ludeña   The nonlocal correlation function
                                  $G(1,2)$ in density functional theory    277--287
             Ralf Haberland and   
                Lothar Fritsche   A generalized Kohn--Sham theory for
                                  low-energy electron scattering by atoms
                                  including relativistic effects . . . . . 289--297
              W. E. Pickett and   
                     C. S. Wang   A local density theory for dynamical
                                  correlation corrections to single
                                  particle excitations in semiconductors   299--311
           Luiz G. Ferreira and   
          Manoel L. De Siqueira   Application of the variational cellular
                                  method to semiconductors: The ZnS case   313--323
              P. Csavinszky and   
                   A. M. Elabsy   Dielectric response to a donor ion in a
                                  Ga$_{1 - x}$Al$_x$As \bond GaAs-Ga$_{1 -
                                  x}$Al$_x$As quantum well of finite depth 325--333
       José R. Leite and   
     Glaucia M. G. Oliveira and   
  Vivilí M. S. Gomes and   
                Alaor S. Chaves   The behavior of carriers in quantum
                                  wells in GaAs-A$_x$Ga$_{1 - x}$As
                                  superlattices under in-plane magnetic
                                  fields . . . . . . . . . . . . . . . . . 335--346
                 H. Chacham and   
             J. L. A. Alves and   
          M. L. De Siqueira and   
                    J. R. Leite   The noble gas atoms as impurities in
                                  silicon  . . . . . . . . . . . . . . . . 347--351
                D. E. Ellis and   
          Diana Guenzburger and   
                    M. R. Press   Impurities and defects in transition
                                  metals and their oxides  . . . . . . . . 353--366
                    N. H. March   Electron momenta in molecules and
                                  low-dimensional solids . . . . . . . . . 367--376
                 D. D. Koelling   The band description of materials with
                                  localizing orbitals  . . . . . . . . . . 377--392
                  A. K. McMahan   New materials at high pressure . . . . . 393--408
             Debashis Mukherjee   Aspects of linked cluster expansion in
                                  general model space many-body
                                  perturbation and coupled-cluster theory  409--435
         Robert J. Harrison and   
             Rodney J. Bartlett   A many-body perturbation theory and
                                  coupled cluster study of the water dimer 437--443
                     Uzi Kaldor   Direct calculation of excitation
                                  energies by the coupled-cluster method:
                                  Mg and Ar atoms  . . . . . . . . . . . . 445--453
               Richard D. Bardo   Theoretical calculations of
                                  rate-determining steps for ignition of
                                  shocked, condensed nitromethane  . . . . 455--469
                  F. Arickx and   
              J. Broeckhove and   
                   W. Coene and   
                  P. Van Leuven   Gaussian wave-packet dynamics  . . . . . 471--481
               Michael Baer and   
            Hiroki Nakamura and   
                Donald J. Kouri   Quantum infinite order sudden
                                  approximation for ion-molecule
                                  reactions: Treatment of the He $+$ H
                                  system . . . . . . . . . . . . . . . . . 483--493
          Rozeanne Steckler and   
          Donald G. Truhlar and   
               Bruce C. Garrett   Dynamics calculations of kinetic isotope
                                  effects for the reactions of muonium
                                  atoms with F$_2$ and Cl$_2$  . . . . . . 495--506
            B. T. Sutcliffe and   
                    J. Tennyson   The construction and fitting of
                                  molecular potential energy surfaces and
                                  their use in vibration-rotation
                                  calculations . . . . . . . . . . . . . . 507--520
           Mati M. Karelson and   
          Alan R. Katritzky and   
              Michael C. Zerner   Reaction field effects on the electron
                                  distribution and chemical reactivity of
                                  molecules  . . . . . . . . . . . . . . . 521--527
            Herbert E. Klei and   
            James J. P. Stewart   Calculation of polymer elastic moduli
                                  using semiempirical methods  . . . . . . 529--540
            M. Garcia-Sucre and   
                    R. Lefebvre   Multichannel resonance quantization with
                                  an optical potential . . . . . . . . . . 541--546
                Dayashankar and   
                 Suk T. Suh and   
                 A. E. S. Green   Electron impact cross sections and
                                  spatial aspects of electron energy
                                  degradation in water vapor . . . . . . . 547--554
                  G. Campoy and   
                 E. Poulain and   
                 J. Morales and   
                       A. Palma   Binding energies and peak intensities of
                                  light hydrocarbon molecules through TOM
                                  I. Methane and acetylene . . . . . . . . 555--561
   Charles W. Bauschlicher, Jr.   OH-transition metal bonding  . . . . . . 563--572
           Renato Contreras and   
                    Arie Aizman   On the SCF theory of continuum solvent
                                  effects representation II. Quantum
                                  chemical calculation of thermodynamic
                                  properties of some acid-base equilibria
                                  in solution  . . . . . . . . . . . . . . 573--584
         M. C. Ruiz De Azua and   
                  A. C. Diz and   
              C. G. Giribet and   
            R. H. Contreras and   
                      I. D. Rae   A polarization propagator analysis of
                                  through-space spin-spin coupling
                                  constants: $^{19}$F\bond$^{19}$F
                                  couplings  . . . . . . . . . . . . . . . 585--601
        Gustavo E. Scuseria and   
      Rubén H. Contreras   Ab initio calculations of through-space
                                  nuclear spin--spin coupling constants
                                  with the IPPP method . . . . . . . . . . 603--612
                    M. Fink and   
                   Y. Zhang and   
                   R. A. Bonham   Charge deformation maps, molecular
                                  moments, and high-energy electron
                                  scattering . . . . . . . . . . . . . . . 613--625
               S. N. Ketkar and   
                   R. A. Bonham   The x-ray incoherent scattering factor
                                  for molecular nitrogen as determined by
                                  high energy electron scattering  . . . . 627--633
                   D. Kumar and   
                 L. Klasinc and   
               P. L. Clancy and   
               R. V. Nauman and   
                  S. P. Mcglynn   Pulsed laser optogalvanic spectroscopy
                                  of nitrogen in a radiofrequency
                                  discharge  . . . . . . . . . . . . . . . 635--645
          Yoshinori Manmoto and   
                   Mitsuo Satoh   Multiphoton processes in a solid in a
                                  doubly rotating system by NMR  . . . . . 647--655
            Alan D. Cameron and   
       Vedene H. Smith, Jr. and   
               Michael C. Baird   On the mechanism of activation of
                                  coordinated olefins toward nucleophilic
                                  attack . . . . . . . . . . . . . . . . . 657--663
             Samuel J. Cole and   
           George D. Purvis III   An optimizing interpreter for
                                  multidimensional products in
                                  computational chemistry  . . . . . . . . 665--680
                 Joel M. Bowman   Rotational distributions from resonances
                                  in H $+$ H$_2$ . . . . . . . . . . . . . 681--687
                 Bela Gazdy and   
                 David A. Micha   Variationally improved transition
                                  amplitudes from time-dependent
                                  Hartree--Fock wave functions:
                                  Application to He $+$ He$^{2+}$
                                  collisions . . . . . . . . . . . . . . . 689--697
         Nenad Trinajsti\'c and   
           Douglas J. Klein and   
                 Milan Randi\'c   On some solved and unsolved problems of
                                  chemical graph theory  . . . . . . . . . 699--742
           Per-Olov Löwdin   Some comments on the method of complex
                                  scaling to find physical resonance
                                  states . . . . . . . . . . . . . . . . . 743--748
  Vivilí M. S. Gomes and   
          Lucy V. C. Assali and   
           José R. Leite   Ab-initio MO electronic structure
                                  calculations of defect-pair complexes in
                                  silicon  . . . . . . . . . . . . . . . . 749--761
                 A. M. Karo and   
                    J. R. Hardy   Molecular dynamics simulations of energy
                                  transfer in shocked molecular systems    763--765
                   Jaime Keller   On the formulation of the
                                  Hohenberg--Kohn--Sham theory . . . . . . 767--768
           Per-Olov Löwdin   Remarks about the wave-function
                                  representability of the first-order
                                  reduced density matrices . . . . . . . . 769--771
                      Anonymous   Erratum  . . . . . . . . . . . . . . . . 772--772
                 David A. Micha   Collisional time-correlation functions
                                  for molecular interactions . . . . . . . 773--785
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 31, Number 1, January, 1987

                      Anonymous   Introduction . . . . . . . . . . . . . . 1--1
              Ajit Banerjee and   
                James O. Jensen   Discrete spatial symmetries in energy
                                  derivatives  . . . . . . . . . . . . . . 3--16
           Bruce C. Garrett and   
              Donald G. Truhlar   Reaction rates for O $+$ HD
                                  $\rightarrow$ OH $+$ D and O $+$ HD
                                  $\rightarrow$ OD $+$ H . . . . . . . . . 17--31
                    Ron Shepard   Geometrical energy derivative evaluation
                                  with MRCI wave functions . . . . . . . . 33--44
           Julio C. Facelli and   
             David M. Grant and   
                    Josef Michl   Analysis of the IGLO bond contributions
                                  to the $^{13}$C shielding tensors in the
                                  local bond frame . . . . . . . . . . . . 45--55
           George C. Schatz and   
           Jay K. Badenhoop and   
               Charles W. Eaker   The formation of highly excited H in the
                                  reaction H$_2^+$(v) $+$ H$_2$
                                  $\rightarrow$ H $+$ H  . . . . . . . . . 57--63
             Jan Linderberg and   
                  Behnam Vessal   Reactive scattering in hyperspherical
                                  coordinates  . . . . . . . . . . . . . . 65--71
            P. C. Engelking and   
                       V. Vaida   Symmetry effects in the electronic
                                  spectrum of ammonia at low temperature   73--80
             Mark S. Gordon and   
              Donald G. Truhlar   Correlation balance in basis sets for
                                  electronic structure calculations  . . . 81--90
               David R. Yarkony   On the quenching of Li($^2p$) by HCl:
                                  Nonadiabatic effects . . . . . . . . . . 91--97
          Richard L. Graham and   
                Danny L. Yeager   Excitation energies, oscillator
                                  strengths, and frequency dependent
                                  polarizabilities of Be: Comparison of
                                  TDHF, EOM (second order), and MCTDHF . . 99--112
            Ceferino H. Obcemea   Free energy and dispersion forces via
                                  response functions . . . . . . . . . . . 113--117
              Randall B. Shirts   Rotational decoupling of vibrational
                                  modes due to rotational excitation:
                                  Application to a model of the HDO
                                  stretching motions . . . . . . . . . . . 119--131
                Jean H. Futrell   Crossed-Molecular beam studies of the
                                  state-to-state reaction dynamics of
                                  charge transfer at low and intermediate
                                  energy . . . . . . . . . . . . . . . . . 133--159
                  Michael Allan   Some recent experiments on inelastic
                                  electron-molecule collisions at low
                                  energies . . . . . . . . . . . . . . . . 161--172
           Ludwik Adamowicz and   
             Rodney J. Bartlett   MBPT and coupled cluster calculation on
                                  the neon atom with numerical orbitals    173--177
               Joyce J. Kaufman   Symposium note: More new desirable
                                  computational strategies for ab initio
                                  calculations on large molecules,
                                  clusters, solids, and crystals . . . . . 179--184
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 31, Number 2, February, 1987

                 Tiong-Koon Lim   Orthogonal Waller--Hartree spin
                                  eigenfunctions . . . . . . . . . . . . . 187--194
             Lowell H. Hall and   
         Bradley J. Orchard and   
             Sukant K. Tripathy   The structure and properties of flavins:
                                  Molecular orbital study based on totally
                                  optimized geometries. I. Molecular
                                  geometry investigations  . . . . . . . . 195--216
             Lowell H. Hall and   
         Bradley J. Orchard and   
             Sukant K. Tripathy   The structure and properties of flavins:
                                  Molecular orbital study based on totally
                                  optimized geometries. II. Molecular
                                  orbital structure and electron
                                  distribution . . . . . . . . . . . . . . 217--242
                M. Berrondo and   
                   A. Palma and   
     J. L. López-Bonilla   Matrix elements for the Morse potential
                                  using ladder operators . . . . . . . . . 243--249
                  David B. Cook   Orbital energies: The aufbau principle
                                  and Koopman's theorem in the UHF method  251--268
                 Á. Nagy   Ab initio exchange-correlation parameter
                                  in the X$\alpha$ method  . . . . . . . . 269--278
               E. Francisco and   
                   L. Seijo and   
                       L. Pueyo   Basis sets generation: Relation between
                                  Adamowicz's and the maximum overlap
                                  method . . . . . . . . . . . . . . . . . 279--285
Ji\vrí \vCí\vzek and   
                Giuseppe Del Re   C. A. Coulson and the surface energy of
                                  metals: The distribution of eigenvalues
                                  as a difficult problem in number theory  287--293
              B. D. El-Issa and   
             M. A. Makhyoun and   
                   B. A. Salsa'   A molecular orbital study of cis and
                                  trans diaminodichloroplatinum(II)  . . . 295--307
             Ann M. Richard and   
            James R. Rabinowitz   Modified molecular charge similarity
                                  indices for choosing molecular analogues 309--323
               Hans Ågren   Book Review: \booktitleComparison of Ab
                                  Initio quantum chemistry with experiment
                                  for small molecules. The state of the
                                  art. Edited by Rodney J. Bartlett, D.
                                  Reidel Publishing Company, 1985  . . . . 325--325
                   D. Kumar and   
                 L. Klasinc and   
               P. L. Clancy and   
                  S. P. McGlynn   Pulsed laser optogalvanic spectroscopy
                                  of xenon in RF discharge . . . . . . . . 327--327
          Yasuyuki Ishikawa and   
           Reinaldo Baretty and   
         Robert C. Binning, Jr.   Gaussian basis for the Dirac--Fock
                                  discrete basis expansion calculation . . 329--329
                   S. Odiot and   
                 M. Peyrard and   
                  J. Schnur and   
                        E. Oran   Molecular theory and cooperative
                                  mechanism of shock waves-induced
                                  detonations in energetic molecular
                                  crystals . . . . . . . . . . . . . . . . 331--331
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 31, Number 3, March, 1987

                Yngve Öhrn   Introduction . . . . . . . . . . . . . . 333--333
                      Anonymous   Picture of professor Andrew C. Hurley    335--335
                      Anonymous   Picture of the ``Cambridge five''  . . . 337--337
                   V. W. Maslen   On the contribution of A. C. Hurley to
                                  theoretical chemistry  . . . . . . . . . 339--343
               A. C. Hurley and   
                     A. K. Head   Explicit Galois resolvents for sextic
                                  equations  . . . . . . . . . . . . . . . 345--359
                 K. McIsaac and   
                   E. N. Maslen   Exact wave functions for few-particle
                                  systems: The choice of expansion for
                                  Coulomb potentials . . . . . . . . . . . 361--368
                 Jill E. Gready   Analysis of inter-ring coupling effects
                                  in N-heterobicyclic $\pi$-systems using
                                  a structural definition of aromaticity   369--382
                     G. G. Hall   Diabatic surfaces which permute into one
                                  another  . . . . . . . . . . . . . . . . 383--391
              Noel V. Riggs and   
                      Leo Radom   The 3-21G(N*) basis set: An economical
                                  polarized basis set for ab initio
                                  studies on nitrogen-containing molecules 393--403
                   H. Basch and   
                  M. Krauss and   
                  W. J. Stevens   Cation binding effect on imidazole
                                  tautomerism  . . . . . . . . . . . . . . 405--415
                D. P. Craig and   
           T. Thirunamachandran   Chiral-achiral molecular coupling: The
                                  effect on the chiral partner . . . . . . 417--424
                Saul T. Epstein   Stationary properties of $\delta E /
                                  \delta R$  . . . . . . . . . . . . . . . 425--427
        D. Allen Clabo, Jr. and   
          Henry F. Schaefer 3rd   Fluorine peroxide (FOOF): a continuing
                                  problem for normally reliable
                                  theoretical methods  . . . . . . . . . . 429--433
                   R. K. Nesbet   Electron pair correlation in atoms and
                                  molecules  . . . . . . . . . . . . . . . 435--443
            Richard D. Harcourt   Bohr orbit theory revisited. II.
                                  Energies for 1S, 2P, 3D, and 4F states
                                  of helium  . . . . . . . . . . . . . . . 445--453
               H. S. M. Coxeter   A simple introduction to colored
                                  symmetry . . . . . . . . . . . . . . . . 455--461
   Robert G. A. R. Maclagan and   
             Richard W. Simpson   Valence-bond calculations on N$_2$ and
                                  isoelectronic species  . . . . . . . . . 463--470
          George B. Bacskay and   
               Glenn Bryant and   
                   Noel S. Hush   Hole localization and broken symmetry: a
                                  theoretical study of core electron
                                  ionization in the Li$_2$ molecule  . . . 471--487
          Miu-To Brenda Lam and   
          Stephen T. Elbert and   
               Klaus Ruedenberg   Generation of a full active
                                  configuration space basis in terms of
                                  symmetry- and spin-adapted
                                  antisymmetrized orbital products . . . . 489--505
             Isaiah Shavitt and   
          Franklin B. Brown and   
                Peter G. Burton   Configuration selection and
                                  extrapolation in multireference
                                  configuration interaction calculations:
                                  The (H$_2$)$_2$ van der Waals complex as
                                  a benchmark example  . . . . . . . . . . 507--520
                Peter R. Taylor   Integral processing in
                                  beyond-Hartree--Fock calculations  . . . 521--534
                M. D. Gould and   
                 G. S. Chandler   Bases for the irreducible
                                  representations of O(3) symmetry adapted
                                  to a crystallographic point group  . . . 535--563
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 31, Number 4, April, 1987

                 I. I. Guseinov   Unified analytical evaluation of the
                                  two-center Coulomb and hybrid integrals
                                  over Slater-type orbitals  . . . . . . . 565--567
             Jane S. Murray and   
                 Peter Politzer   A computational study of some
                                  isomerization equilibria and their
                                  possible relation to vinyl chloride
                                  carcinogenicity  . . . . . . . . . . . . 569--579
                  J. Cioslowski   A unified theory of the stability of
                                  benzenoid hydrocarbons . . . . . . . . . 581--590
       Tomislav P. \vZivkovi\'c   Selection rules in alternant systems . . 591--603
                  J. Cioslowski   Algebraic structure count of rotagraphs  605--609
                Ravindra Tewari   Theoretical studies on conformational
                                  preferences of modified nucleic acid
                                  base N$^6$-(N-glycylcarbonyl) adenine    611--623
            Michal Svr\vcek and   
                   Ivan Huba\vc   Unitary transformation on the model
                                  space. Comparison of Brandow's and
                                  Kirtman's versions of quasidegenerate
                                  many body perturbation theory  . . . . . 625--638
    R. Gáspár and   
                 Á. Nagy   Generalized Hellmann--Feynman theorem in
                                  the X$\alpha$ method . . . . . . . . . . 639--647
           Ryszard Czermi\'nski   Intermolecular interactions: Reliability
                                  of results obtained for small hydrogen
                                  bonded dimers by Claverie's method . . . 649--662
           G. L. Bendazzoli and   
             S. Evangelisti and   
                    P. Palmieri   Some iterative techniques for large CI
                                  matrices. I. Excited eigenvalues . . . . 663--672
           G. L. Bendazzoli and   
             S. Evangelisti and   
                    P. Palmieri   Some iterative techniques for large CI
                                  matrices. II. Singular systems of linear
                                  equations  . . . . . . . . . . . . . . . 673--684
                C. M. Smith and   
                     G. G. Hall   Optimal population analysis  . . . . . . 685--692
              Michael C. Zerner   Book Review: \booktitleConceptual
                                  quantum chemistry: Models and
                                  applications. Special Subject Issues of
                                  Croatica Chemica Acta, Vol. 57, Nos. 5
                                  and 6, pages 765--1674, 1984 Volumes
                                  Edited by Zvonimier B. Maksi\'c  . . . . 693--693
                  D. Schuch and   
                    K.-M. Chung   From macroscopic irreversibility to
                                  microscopic reversibility via a
                                  nonlinear Schrödinger-type field equation 695--696
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 31, Number 5, May, 1987

              Osvaldo Goscinski   Introduction . . . . . . . . . . . . . . 697--697
             Erkki Brändas   Introduction to the concept of
                                  resonances . . . . . . . . . . . . . . . 699--705
                   Nils Elander   Resonances in nuclear, atomic, and
                                  molecular physics---an introduction with
                                  some examples  . . . . . . . . . . . . . 707--731
        Johannes Sjöstrand   Resonances and microlocal analysis . . . 733--737
                   Anders Melin   Intertwining methods in the theory of
                                  inverse scattering . . . . . . . . . . . 739--746
               Howard S. Taylor   Spectroscopic order out of spectroscopic
                                  chaos  . . . . . . . . . . . . . . . . . 747--753
            Peter Krylstedt and   
               Nils Elander and   
             Erkki Brändas   Shape resonances in electron--molecule
                                  scattering. A proposed model in terms of
                                  S matrix poles and associated
                                  generalized quantum numbers  . . . . . . 755--794
          Heinz K. H. Siedentop   On the localization of resonances  . . . 795--821
             Piotr Froelich and   
            Erland Sangfelt and   
                   Brian Weiner   Implementation of the complex coordinate
                                  method for resonances and
                                  photoionization cross sections by means
                                  of matrix element extrapolation  . . . . 823--831
            Anne L'Huillier and   
          Lars Jönsson and   
              Göran Wendin   Multiphoton ionization of many-electron
                                  atoms  . . . . . . . . . . . . . . . . . 833--840
     Alejandro R. Engelmann and   
          Mario A. Natiello and   
        Mikael Höghede and   
               Erik Engdahl and   
             Erkki Brändas   Association of bound states of the
                                  Coulomb potential with resonances of the
                                  Coulomb potential perturbed by a barrier 841--845
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 31, Number 6, June, 1987

            Paul G. Seybold and   
             Kenny B. Lipkowitz   The peri effect in aromatic hydrocarbon
                                  carcinogenesis: An empirical force field
                                  examination  . . . . . . . . . . . . . . 847--853
           R. H. Abu-Eittah and   
                M. M. Hamed and   
                    M. M. Abdou   Spectroscopic studies on some
                                  phenylethylamine drugs: Molecular
                                  orbital calculations . . . . . . . . . . 855--869
       J. Mauricio O. Matos and   
                 Orville W. Day   The extended Koopmans' theorem Fock
                                  operator . . . . . . . . . . . . . . . . 871--892
               Renato Colle and   
      Alessandro Fortunelli and   
                Oriano Salvetti   A mixed basis set of Slater and Gaussian
                                  functions. Integrals with modified
                                  Gaussian functions . . . . . . . . . . . 893--901
           J. Sanchez-Marin and   
              J. P. Malrieu and   
                      D. Maynau   Approximate solutions of Heisenberg
                                  Hamiltonians . . . . . . . . . . . . . . 903--925
          Péter Nagy and   
János G. Ángyán and   
Gábor Náray-Szabó and   
                  Gustav Peinel   Molecular electrostatic fields from bond
                                  fragments  . . . . . . . . . . . . . . . 927--939
                   Roman Bo\vca   Inclusion of relativistic effects into
                                  ZDO methods. I. A quasi-relativistic
                                  CNDO/1 . . . . . . . . . . . . . . . . . 941--950
              I. Ròeggen   Electron correlation described by
                                  extended geminal models: The EXGEM 4 and
                                  EXGEM 5 models . . . . . . . . . . . . . 951--974
            V. Luaña and   
                       L. Pueyo   Core projection effects in atomic
                                  frozen-core calculations: a numerical
                                  analysis . . . . . . . . . . . . . . . . 975--988
                   M. A. Ratner   Book Review: \booktitleChemical
                                  applications of ultrafast spectroscopy.
                                  By Graham R. Fleming, Oxford, New York,
                                  1986 . . . . . . . . . . . . . . . . . . 989--989
       Tomislav P. \vZivkovi\'c   Butadiene and benzene $\pi$-electron SCF
                                  ground states in the bond orbital
                                  resonance theory approach  . . . . . . . 991--991
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 32, Number 1, July, 1987

                  Frank Liu and   
                 Chang-Guo Zhan   Maximum overlap method and the bond
                                  strength . . . . . . . . . . . . . . . . 1--11
             Chang-Guo Zhan and   
                  Frank Liu and   
                    Zhen-Min Hu   Bond strength and bond angles for hybrid
                                  orbitals composed of arbitrary sets of
                                  orbital angular momentum quantum number  13--18
            J. Kent Pollock and   
            Douglas G. Pohl and   
                Herbert A. Pohl   Cellular spin resonance inversion by
                                  ion-induced dipoles  . . . . . . . . . . 19--29
              Lawrence J. Dunne   The ``measurement problem'' in quantum
                                  chemistry and the interpretation of
                                  phenomenological damping terms in the
                                  method of classical trajectories for
                                  nonadiabatic molecular collisions  . . . 31--33
             Milan Randi\'c and   
            Vasanth Solomon and   
         Stuart C. Grossman and   
           Douglas J. Klein and   
                Nenad Trinajsti   Resonance energies of large conjugated
                                  hydrocarbons by a statistical method . . 35--59
             Manas Banerjee and   
    Sankar Prasad Bhattacharyya   Molecules in an electric field: Some
                                  structural and spectroscopic
                                  consequences . . . . . . . . . . . . . . 61--69
                   F. A. Matsen   Spin-free quantum chemistry. XXIII. The
                                  generator-state approach . . . . . . . . 71--86
                   F. A. Matsen   Spin-free quantum chemistry. XXIV.
                                  Freeon many-body theory  . . . . . . . . 87--104
                   F. A. Matsen   Spin-free quantum theory. XXV. The
                                  unitary-group formulation of fermion
                                  many-body theory . . . . . . . . . . . . 105--122
    Christopher A. Reynolds and   
                  Colin Thomson   Hydrated carbonium ions as possible
                                  nitrosamine metabolites: An ab initio
                                  study  . . . . . . . . . . . . . . . . . 123--131
                  M. J. Gao and   
                 J. Q. Chen and   
                      J. Paldus   Point group symmetry adaptation in
                                  Clifford algebra unitary group approach  133--147
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number 2, August, 1987

      Ma\lgorzata Jeziorska and   
         Bogumi\l Jeziorski and   
 Ji\vrí \vCí\vzek   Direct calculation of the Hartree--Fock
                                  interaction energy via
                                  exchange--perturbation expansion. The
                                  He\dottedbondHe interaction  . . . . . . 149--164
                S. El-Basil and   
                    M. El-Enany   A revisit to molecular path codes:
                                  Ordering, comparability, and similarity
                                  of benzenoid, nonbenzenoid, and
                                  monoradical hydrocarbons . . . . . . . . 165--179
               P. C. Mishra and   
                   R. D. Tewari   Fixed closest distance of approach
                                  dipole potential mapping: An effective
                                  alternative to the monopole isopotential
                                  approach . . . . . . . . . . . . . . . . 181--191
                I. R. Rubin and   
              V. A. Lobatch and   
                  B. V. Shulgin   ``Non-muffin tin'' corrections of the
                                  SCF X$_\alpha$-SW method. I  . . . . . . 193--205
           Giuliano Alagona and   
              Caterina Ghio and   
              Roberto Cammi and   
                  Jacopo Tomasi   The effect of ``full'' and ``limited''
                                  counterpoise corrections with different
                                  basis sets on the energy and the
                                  equilibrium distance of hydrogen bonded
                                  dimers . . . . . . . . . . . . . . . . . 207--226
           Giuliano Alagona and   
              Caterina Ghio and   
              Roberto Cammi and   
                  Jacopo Tomasi   The decomposition of the SCF interaction
                                  energy in hydrogen bonded dimers
                                  corrected for basis set superposition
                                  errors: An examination of the basis set
                                  dependence . . . . . . . . . . . . . . . 227--248
              Wolfhard Koch and   
         Friedrich Franz Seelig   Symmetry orbitals for one-electron
                                  band-structure computations of
                                  one-dimensional crystals . . . . . . . . 249--264
                   Karl Jug and   
        Rüdiger Iffert and   
                 Joachim Schulz   Development and parametrization of
                                  SINDO1 for second-row elements . . . . . 265--277
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number 3, September, 1987

             W. A. Sokalski and   
                      S. Roszak   Basis set extension effects on the
                                  He$_2$ interaction energy components . . 279--293
        Rodolfo O. Esquivel and   
             Annik Vivier Bunge   Accurate electron density and
                                  one-electron properties for the
                                  beryllium atom . . . . . . . . . . . . . 295--312
             T. P. \vZivkovi\'c   Alternant systems and their properties   313--347
                   W. J. Briels   The Coulomb Green's function in IR$^3$
                                  and its relation to the harmonic
                                  oscillator in IR$^4$ . . . . . . . . . . 349--359
            S. A. Alexander and   
                H. J. Monkhorst   Polyatomic SCF calculations with
                                  numerical orbitals. I. Introduction and
                                  computational experiments on the CYBER
                                  205  . . . . . . . . . . . . . . . . . . 361--375
                    D. J. Klein   Exchange perturbation theories . . . . . 377--396
                 David A. Micha   Book Review: \booktitleThe theory of
                                  chemical reaction dynamics. Edited by D.
                                  C. Clary, D. Reidel Publishing Company,
                                  Dordrecht, Holland, 1986 . . . . . . . . 397--397
                  Pradeep Kumar   Book Review: \booktitleQuantum theory of
                                  collective phenomena. By G. L. Sewell,
                                  Oxford University Press, 1986  . . . . . 399--399
                  N. Rösch   Book Review: \booktitleRotations,
                                  quaternions and double groups. By Simon
                                  L. Altmann, Clarendon Press, Oxford,
                                  1986, 317 pp . . . . . . . . . . . . . . 401--401
                      Anonymous   The electronic structure and properties
                                  of molecules and molecular crystals  . . 403--403
                M. Georgiev and   
                  A. Gochev and   
                A. Diaz-Gongora   Quantum theory of dielectric relaxation
                                  in polar solids  . . . . . . . . . . . . 405--406
                  P. Csavinszky   Total atomic binding energy via the
                                  density functional theory  . . . . . . . 407--408
             J. R. Mohallem and   
             R. M. Dreizler and   
                       M. Trsic   A Griffin--Hill--Wheeler version of the
                                  Hartree--Fock equations  . . . . . . . . 409--409
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number 4, October, 1987

                S. N. Datta and   
                 S. Priyadarshy   A model calculation on the transport of
                                  excitation energy in a molecular crystal 411--426
        Donald D. Robertson and   
       Vedene H. Smith, Jr. and   
                Ajit J. Thakkar   More on basis set quality tests  . . . . 427--434
                     Liaofu Luo   Conformation dynamics of macromolecules  435--450
                  J. Cioslowski   The functional derivatives of the
                                  Rayleigh's quotient---concept and
                                  applications . . . . . . . . . . . . . . 451--456
     Alejandro R. Engelmann and   
              Mario A. Natiello   Some considerations on the Sturmian
                                  approach to Green's functions  . . . . . 457--466
         Eugene S. Kryachko and   
            Ivan Zh. Petkov and   
              Mario V. Stoitsov   Method of local-scaling transformations
                                  and density functional theory in quantum
                                  chemistry. II. The procedure for
                                  reproducing a many-electron wave
                                  function from x-ray diffraction data on
                                  one-electron density . . . . . . . . . . 467--472
         Eugene S. Kryachko and   
            Ivan Zh. Petkov and   
              Mario V. Stoitsov   Method of local-scaling transformations
                                  and density functional theory in quantum
                                  chemistry. III. The energy density
                                  functional: Spin-restricted approach . . 473--489
             O. E. Polansky and   
                P. Schuster and   
               C. I. Ivanov and   
                  N. Tyutyulkov   Structure and properties of nonclassical
                                  polymers. V. On a class of nonalternant
                                  polymers with localized nonbonding bands 491--499
Mojmír Tomá\vsek and   
         \vSt\vepán Pick   Simple qualitative rules to study the
                                  surface electronic structure of some
                                  binary crystals  . . . . . . . . . . . . 501--509
    J. Zúñiga and   
                 A. Hidalgo and   
          F. Bernabé and   
                  A. Fuster and   
                     A. Requena   Hypervirial SCF treatment for
                                  vibrational energy levels of triatomic
                                  molecules  . . . . . . . . . . . . . . . 511--516
         Ramon Carbó and   
         Llorenç Domingo   LCAO--MO similarity measures and
                                  taxonomy . . . . . . . . . . . . . . . . 517--545
               Hans Ågren   Book Review: \booktitleGeometrical
                                  derivatives of energy surfaces and
                                  molecular properties. Edited by Poul
                                  Jòrgensen and Jack Simons, D. Reidel
                                  publishing company, Dordrecht, 1986  . . 547--547
               Hans Ågren   Book Review: \booktitleHandbook of
                                  Gaussian basis sets: A compendium for
                                  ab-initio molecular orbital
                                  calculations. By Raymond Poirier, Roy
                                  Kari, and Imre Csizmadia. Elsevier
                                  science publishers B.V., Amsterdem, 1985 549--549
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number 5, November, 1987

                O. F. Guner and   
             D. D. Shillady and   
           R. M. Ottenbrite and   
                  B. K. Rao and   
                   E. Yurtsever   Pair-excitation MCSCF treatment of small
                                  molecules in an optimized
                                  Slater--Transform--Preuss basis set  . . 551--562
              A. J. C. Varandas   The double many-body expansion of
                                  potential energy surfaces from
                                  interacting $^2$S atoms  . . . . . . . . 563--574
                S. K. Sinha and   
                       R. Ghosh   A gauge-variational calculation of
                                  molecular diamagnetic susceptibility . . 575--589
Francisco M. Fernández and   
              Eduardo A. Castro   On the linearly driven parametric
                                  oscillator . . . . . . . . . . . . . . . 591--594
           Lalit N. Patnaik and   
                   Sarojini Das   Conformation of p-dimethylamino aza
                                  styryl dyes  . . . . . . . . . . . . . . 595--612
               Edward R. Vrscay   Rayleigh--Schrödinger perturbation
                                  expansions for a hydrogen atom in a
                                  polynomial perturbation  . . . . . . . . 613--620
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number 6, December, 1987

             T. P. \vZivkovi\'c   Spin-Independent alternant systems . . . 621--653
             V. M. S. Gomes and   
          G. M. G. Oliveira and   
                J. R. Leite and   
                   A. S. Chaves   Intersubband transition energies in
                                  quantum wells in $n$-Type
                                  GaAs-Al$_x$Ga$_{1 - x}$As
                                  heterostructures . . . . . . . . . . . . 655--661
           Francine Vinette and   
                 Jiri Cizek and   
               Edward R. Vrscay   Renormalized inner projection---a case
                                  study: The octic oscillator  . . . . . . 663--667
    Juraj Kumi\vcáak and   
             Erkki Brändas   Some aspects of approach to equilibrium
                                  in classical and quantum systems . . . . 669--683
              A. Toro-Labbe and   
                    C. Cardenas   The intramolecular conversion of
                                  monothioformic acid: An ab initio study  685--697
              Jasna Ku\vcar and   
          Milica Pavlovi\'c and   
             Josip Hendekovi\'c   A method for constructing diabatic
                                  states by interpolation on the reduced
                                  density matrix . . . . . . . . . . . . . 699--704
          Milica Pavlovi\'c and   
              Jasna Ku\vcar and   
             Josip Hendekovi\'c   Variational construction of diabatic
                                  states . . . . . . . . . . . . . . . . . 705--710
                P. Pavlides and   
                    K. D. Sales   Spin-Projected EHF equations . . . . . . 711--722
                      Anonymous   Sanibel Symposium  . . . . . . . . . . . 723--723
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 32, Number S14, March 14, 1987

                     Sidney Fox   In memory of Professor Albert
                                  Szent-Györgyi . . . . . . . . . . . . . . 1--1
          János J. Ladik   Albert Szent-Györgyi's impact on
                                  theoretical biophysics . . . . . . . . . 3--7
               Mu Shik Jhon and   
           Per-Olov Löwdin   Some remarks on certain magnetic
                                  properties of water in the study of
                                  cancer . . . . . . . . . . . . . . . . . 9--14
              Kai-Xian Chen and   
                Nohad Gresh and   
                Bernard Pullman   Intercalative binding and antitumor
                                  activity of bisantrene and derivatives   15--25
              Janet E. Del Bene   Basis set and correlation effects on
                                  computed negative ion hydrogen bond
                                  energies of the complexes AH$_n$ $\cdot$
                                  AH$_{n-1}$$^{-1}$: AH$_n$NH$_3$, OH$_2$,
                                  and FH . . . . . . . . . . . . . . . . . 27--35
           Joyce J. Kaufman and   
            P. C. Hariharan and   
            Szczepan Roszak and   
                 P. B. Keegstra   Ab initio MRD-CI calculations on
                                  protonated cyclic ethers. I. Protonation
                                  pathways involve multipotential surfaces
                                  (protonation of oxetane). II.
                                  Differences from SCF in dominant
                                  configurations upon opening
                                  non-protonated oxirane rings (epoxides)  37--46
           Ingrid J. Kurnig and   
                 Steve Scheiner   Ab initio investigation of the structure
                                  of hydrogen halide-amine complexes in
                                  the gas phase and in a polarizable
                                  medium . . . . . . . . . . . . . . . . . 47--56
             George P. Ford and   
           Christopher T. Smith   An MNDO molecular orbital study of the
                                  reactions of protonated oxirane with
                                  guanine  . . . . . . . . . . . . . . . . 57--64
              Piotr Cieplak and   
           U. Chandra Singh and   
               Peter A. Kollman   Application of the quantum mechanics and
                                  free energy perturbation methods to
                                  study molecular processes  . . . . . . . 65--74
                 Gilda Loew and   
               Jack Collins and   
          Lek Chantranupong and   
                    Ahmad Waleh   Spin density distribution in
                                  oxygen-liganded model heme proteins:
                                  Predictions of $^{17}$O hyperfine
                                  broadening of ESR spectra of
                                  metmyoglobin, cytochrome C peroxidase,
                                  catalase, and cytochrome P450  . . . . . 75--83
             Magdalena Dory and   
            Joseph Delhalle and   
          Joseph G. Fripiat and   
               Jean-Marie Andre   Equilbrium geometry and electrical
                                  polarizability of formic acid, formamide
                                  and their cyclic hydrogen-bonded pairs   85--103
          Edward E. Hodgkin and   
             W. Graham Richards   Molecular similarity based on
                                  electrostatic potential and electric
                                  field  . . . . . . . . . . . . . . . . . 105--110
             W. A. Sokalski and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Library of cumulative atomic multipole
                                  moments. I. Nucleic acid bases . . . . . 111--126
                  Paul G. Mezey   Group theory of shapes of asymmetric
                                  biomolecules . . . . . . . . . . . . . . 127--132
          Gustavo A. Arteca and   
                  Paul G. Mezey   A method for the characterization of
                                  molecular conformations  . . . . . . . . 133--147
               D. Vasilescu and   
                       R. Viani   Molecular similarity in aminothiol
                                  radioprotectors: a Randi\vc graph
                                  approach . . . . . . . . . . . . . . . . 149--165
                 Michael Conrad   The water-membrane interface as a
                                  substrate for H$^+$\bondH$^+$ superflow  167--188
            Young Shik Kong and   
               Mu Shik Jhon and   
           Per-Olov Löwdin   Studies on proton transfers in water
                                  clusters and DNA base pairs  . . . . . . 189--209
        Johannes P. Dijkman and   
                Roman Osman and   
                Harel Weinstein   Practical considerations in calculations
                                  of the proton transfer in a model active
                                  site of papain . . . . . . . . . . . . . 211--219
                   R. H. Davies   Drug and receptors in molecular biology  221--243
             Milan Randi\'c and   
    Borka Jerman-Bla\vzi\vc and   
          Dennis H. Rouvray and   
            Paul G. Seybold and   
             Stuart C. Grossman   The search for active substructures in
                                  structure-activity studies . . . . . . . 245--260
                    Dan W. Urry   Entropic elastomeric force in protein
                                  structure/function . . . . . . . . . . . 261--280
      Subhashini Srinivasan and   
           Masayuki Shibata and   
         Mihir Roychoudhury and   
                    Robert Rein   Multistep modeling of protein structure:
                                  Application towards refinement of
                                  tyr-tRNA synthetase  . . . . . . . . . . 281--288
           M. Sundaralingam and   
            Y. C. Sekharudu and   
               N. Yathindra and   
                V. Ravichandran   Stabilization of alpha helices by ion
                                  pairs  . . . . . . . . . . . . . . . . . 289--296
              Jerker Porath and   
            T. William Hutchens   Thiophilic adsorption: A new kind of
                                  molecular interaction revealed by
                                  chromatography . . . . . . . . . . . . . 297--315
                 L. Klasinc and   
                 B. Kova\vc and   
               A. Sablji\'c and   
                  S. P. McGlynn   Photoelectron spectroscopy of
                                  biologically active molecules. 14. Some
                                  analgesic-antipyretic and
                                  anti-inflammatory agents . . . . . . . . 317--324
                B. Bogdanov and   
               S. Nikoli\'c and   
               A. Sablji\'c and   
            N. Trinajsti\'c and   
                      S. Carter   On the use of the weighted
                                  identification numbers in the QSAR study
                                  of the toxicity of aliphatic ethers  . . 325--330
              E. Raymond Andrew   Human images by nuclear magnetic
                                  resonance  . . . . . . . . . . . . . . . 331--339
                 Kenzi Hori and   
          Joseph N. Kushick and   
                Alan Factor and   
                Harel Weinstein   Parameters and mechanisms of calcium
                                  binding to peptides and proteins . . . . 341--345
              Sidney W. Fox and   
                Franz Hefti and   
             Jukka Hartikka and   
            Emmanuel Junard and   
    Alexander T. Przybylski and   
                 Graham Vaughan   Pharmacological activities in thermal
                                  proteins: Relationships in molecular
                                  evolution  . . . . . . . . . . . . . . . 347--349
                      Anonymous   Introduction . . . . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 32, Number S21, March 12, 1987

          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--1
                      Anonymous   List of participants . . . . . . . . . . 3--11
                   Magnus Faxen   Remarks at the Sanibel Symposium,
                                  Marineland, Florida, March 18, 1987  . . 13--14
                    L. Fritsche   Theory of condensed matter and new
                                  materials  . . . . . . . . . . . . . . . 15--29
            Steven G. Louie and   
              Mark S. Hybertsen   Theory of quasiparticle energies: Band
                                  gaps and excitation spectra in solids    31--44
                  R. Padjen and   
                  D. Paquet and   
                 F. Bonnouvrier   A quasiparticle calculation of the
                                  dispersion curves of gallium arsenide
                                  based on a full Hartree--Fock
                                  approximation  . . . . . . . . . . . . . 45--53
                 F. Mancini and   
                M. Marinaro and   
                      Y. Nakano   $n$-Point Green's functions in the
                                  Anderson model . . . . . . . . . . . . . 55--64
                      A. Fazzio   Progress in the study of transition
                                  metal impurities in III--V and II--VI
                                  materials  . . . . . . . . . . . . . . . 65--72
               Ronaldo Mota and   
               Adalberto Fazzio   On the possibility of negative U systems
                                  for transition metals impurities in
                                  semiconductors . . . . . . . . . . . . . 73--78
              P. Csavinszky and   
                   A. M. Elabsy   Dielectric response to an acceptor ion
                                  in a Ga$_{1 - x}$A1$_x$As/GaAs/Ga$_{1 -
                                  x}$A1$_x$As quantum well . . . . . . . . 79--87
            L. V. C. Assali and   
                    J. R. Leite   Ground state electronic properties of
                                  Fe--B complex pair in silicon  . . . . . 89--97
             E. Z. Da Silva and   
                   C. A. Kuhnen   The influence of hydrogen in the
                                  magnetism of Pd$_3$Fe  . . . . . . . . . 99--103
                 A. T. Lino and   
            E. K. Takahashi and   
                J. R. Leite and   
                   A. C. Ferraz   Band structure of silicon by the
                                  self-consistent variational cellular
                                  method . . . . . . . . . . . . . . . . . 105--113
            Joseph Delhalle and   
              Jean-Louis Calais   Pathological aspects of restricted
                                  Hartree--Fock band calculations for
                                  metallic chains  . . . . . . . . . . . . 115--129
             J. W. Mintmire and   
                    C. T. White   Brillouin zone treatment in total energy
                                  calculations of Peierls distorted chains 131--136
              Akira Imamura and   
                    Yuriko Aoki   Perturbational approach to aperiodicity
                                  of polymer systems . . . . . . . . . . . 137--151
                 C. B. Duke and   
                   A. Paton and   
                 W. R. Salaneck   Spectroscopic analysis of the
                                  conformations of polyaniline oligomers   153--162
                Yong S. Lee and   
                 Miklos Kertesz   The effect of additional fused rings on
                                  the stabilities and the band gaps of
                                  heteroconjugated polymers  . . . . . . . 163--170
               Jaime Keller and   
          Eduardo Ludeña   Density functional theory formalism  . . 171--180
              Akitomo Tachibana   Density functional rationale of chemical
                                  reaction coordinate  . . . . . . . . . . 181--190
                  Paul G. Mezey   Reflection properties of reaction paths
                                  in the reduced nuclear configuration
                                  space  . . . . . . . . . . . . . . . . . 191--198
              Steven A. Adelman   Generalized Langevin theory for
                                  many-body problems in chemical dynamics:
                                  Explicit coordinate motion in molecular
                                  solvents . . . . . . . . . . . . . . . . 199--215
          Arvind Kumar Jain and   
             A. N. Tripathi and   
       Vedene H. Smith, Jr. and   
                Ajit J. Thakkar   Scattering of fast electrons and X-rays
                                  from CO$_2$ molecules  . . . . . . . . . 217--227
          Deepak Srivastava and   
                 David A. Micha   Collisional time correlation function
                                  approach to the interaction of light
                                  with a polyatomic system . . . . . . . . 229--237
              C. D. Stodden and   
                    D. A. Micha   Generating wave functions from classical
                                  trajectory calculations: The divergence
                                  of streamlines . . . . . . . . . . . . . 239--244
                    L. Blum and   
                 M. Quijada and   
                  P. P. Schmidt   Kinetics of charge transfer at metal
                                  electrolyte interfaces: From classical
                                  to quantum statistics  . . . . . . . . . 245--249
              Mitio Inokuti and   
          Michael A. Dillon and   
                   Mineo Kimura   Theory of electron degradation and
                                  yields of initial molecular species
                                  produced by ionizing radiation . . . . . 251--266
                Carlos Sosa and   
           H. Bernhard Schlegel   Ab initio calculations on H $+$
                                  C$_2$H$_2$ $\rightarrow$ C$_2$H$_3$
                                  using unrestricted Mòller--Plesset
                                  perturbation theory with spin projection 267--282
                Jikang Feng and   
                Xuehe Zheng and   
              Michael C. Zerner   A theoretical analysis of photoaddition
                                  reactions of hydroxylazoaromatic
                                  compounds and the related thione analogs
                                  with olefins . . . . . . . . . . . . . . 283--295
           Steven T. Manson and   
                 John H. Miller   Electron ejection cross sections in
                                  electron and ion impact ionization: Ab
                                  initio and semiempirical calculations    297--306
José Carlos Nogueira and   
    José Eduardo Chaguri   Semiempirical relationship for the total
                                  cross section for electron scattering in
                                  atoms and molecules  . . . . . . . . . . 307--311
                  Ilya Rips and   
                 Joshua Jortner   Electron transfer in a microscopically
                                  inhomogeneous medium . . . . . . . . . . 313--319
                 E. Deumens and   
               Y. Öhrn and   
                  L. Lathouwers   A dynamical approach to electron
                                  transfer reactions . . . . . . . . . . . 321--339
          Kurt V. Mikkelsen and   
                 Mark A. Ratner   Electron transfer reactions dynamically
                                  coupled to a dielectric medium:
                                  Orientational effects and bridge
                                  assistance . . . . . . . . . . . . . . . 341--354
                 E. E. Mola and   
                  J. L. Vicente   Theoretical calculation of the capacity
                                  of an electrode/liquid electrolyte
                                  interface  . . . . . . . . . . . . . . . 355--362
              R. H. Ritchie and   
                   J. R. Manson   Long-range interactions between probes,
                                  particles, and surfaces  . . . . . . . . 363--375
                R. Lefebvre and   
                M. Garcia-Sucre   Complex perturbation and deperturbation
                                  procedures applied to photofragmentation
                                  cross-section calculations . . . . . . . 377--387
            F. A. Gianturco and   
          G. Delgado-Barrio and   
                 O. Roncero and   
                  P. Villarreal   Rotational predissociation dynamics in
                                  weakly bound molecular systems: The
                                  ArN$_2$ and ArO$_2$ examples . . . . . . 389--405
               Lawrence L. Lohr   Centrifugal distortions in molecules: An
                                  ab initio approach with application to
                                  water  . . . . . . . . . . . . . . . . . 407--415
          Yasuyuki Ishikawa and   
         Wilfredo Rodriguez and   
                S. A. Alexander   Solution of the integral Dirac equation
                                  in momentum space  . . . . . . . . . . . 417--423
            Joseph Delhalle and   
          Mireille Defranceschi   Toward fully numerical evaluation of
                                  momentum space Hartree--Fock wave
                                  functions. Numerical experiments on the
                                  He atom  . . . . . . . . . . . . . . . . 425--433
             Mark E. Casida and   
           John E. Harriman and   
               James L. Anchell   The Husimi function for electron
                                  distributions  . . . . . . . . . . . . . 435--456
             Donald R. Beck and   
                 Ziyong Cai and   
             George Aspromallis   Electron affinities of states of Sc and
                                  Cu . . . . . . . . . . . . . . . . . . . 457--468
                    J. V. Ortiz   Applying electron propagator theory to
                                  electron affinities  . . . . . . . . . . 469--473
               Jan Geertsen and   
            Jens Oddershede and   
            Gustavo E. Scuseria   Calculation of spectra and spin--spin
                                  coupling constants using a
                                  coupled--cluster polarization propagator
                                  method . . . . . . . . . . . . . . . . . 475--485
               Hideo Sekino and   
             Rodney J. Bartlett   Coupled-cluster evaluation of
                                  geometrical derivatives of properties
                                  using nonrelaxed orbitals  . . . . . . . 487--493
        Gustavo E. Scuseria and   
         Andrew C. Scheiner and   
              Julia E. Rice and   
             Timothy J. Lee and   
          Henry F. Schaefer III   Analytic evaluation of energy gradients
                                  for the single and double excitation
                                  coupled cluster (CCSD) wave function: A
                                  comparison with configuration
                                  interaction (CCSD, CISDT, and CISDTQ)
                                  results for the harmonic vibrational
                                  frequencies, infrared intensities,
                                  dipole moment, and inversion barrier of
                                  ammonia  . . . . . . . . . . . . . . . . 495--501
       Rodney L. Williamson and   
                Michael B. Hall   Geometry optimization of organometallic
                                  complexes: A study of basis sets . . . . 503--512
           Annette Guldberg and   
               Sten Rettrup and   
      Gian Luigi Bendazzoli and   
                 Paolo Palmieri   A new symmetric group program for direct
                                  configuration interaction studies of
                                  molecules  . . . . . . . . . . . . . . . 513--521
          Yasuyuki Ishikawa and   
                   H. M. Quiney   On the use of an extended nucleus in
                                  Dirac--Fock Gaussian basis set
                                  calculations . . . . . . . . . . . . . . 523--532
                  R. Pauncz and   
                 B. Kirtman and   
                    W. E. Palke   Studies in the paired orbital method. I  533--538
         Patricia A. Kilzer and   
                 Henry A. Kurtz   Excited state properties utilizing
                                  effective core potentials  . . . . . . . 539--545
          Peter Deák and   
             Lawrence C. Snyder   A possible solution to the rotational
                                  invariance and silicon parameter problem
                                  in the MNDO approximation  . . . . . . . 547--554
          Mario A. Natiello and   
     Erkki J. Braändas and   
         Alejandro R. Engelmann   Some comments on the alteration of the
                                  Coulomb bound states by a barrier
                                  perturbation . . . . . . . . . . . . . . 555--562
                  J. Cioslowski   A study of the connected moments
                                  expansions for the correlation energy
                                  via an exactly soluble problem . . . . . 563--567
               Tokio Yamabe and   
                 Yoshihiro Asai   Effect of vibronic coupling on the long
                                  range intermolecular interaction . . . . 569--572
                Uzi Landman and   
              R. N. Barnett and   
            C. L. Cleveland and   
               Dafna Scharf and   
                 Joshua Jortner   Electron localization in clusters  . . . 573--587
           K. Kova\vcevi\'c and   
                 A. Graovac and   
                     D. Babi\'c   On the hybridization in some Archimedean
                                  carbon clusters  . . . . . . . . . . . . 589--593
 Florian Müller-Plathe and   
          Geerd H. F. Diercksen   Properties of the BCl molecule studied
                                  by fourth-order many-body perturbation
                                  theory . . . . . . . . . . . . . . . . . 595--602
           Richard E. Brown and   
        G. David Mendenhall and   
             Rodney J. Bartlett   Ab initio studies of hyponitrous acid    603--612
           Andrzej Jaworski and   
           Willis B. Person and   
           Ludwik Adamowicz and   
             Rodney J. Bartlett   Study of the conformation of the
                                  dilithioacetylene molecule . . . . . . . 613--621
           Joyce J. Kaufman and   
            P. C. Hariharan and   
            Phillip B. Keegstra   Ab initio MRD--CI calculations for the
                                  propagation step of cationic
                                  polymerization of oxetanes based on
                                  localized orbitals . . . . . . . . . . . 623--643
             W. A. Sokalski and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Comparison of ab initio MODPOT
                                  interaction energy components against
                                  large basis set MBPT(4) calculations for
                                  nitromethane dimer . . . . . . . . . . . 645--660
               Minoru Saito and   
              Hiroshi Kashiwagi   Ab initio MO study of Fe out-of-plane
                                  displacement and Fe-ligand vibration in
                                  five-coordinate Fe-porphyrin . . . . . . 661--668
                William H. Fink   Basis sets and restricted Hartree--Fock
                                  instabilities in thiocarbonyls . . . . . 669--676
         A. Largo-Cabrerizo and   
                C. Urdaneta and   
                  G. C. Lie and   
                    E. Clementi   The Hylleraas--CI integrals in
                                  molecular, calculations. II. Three-and
                                  four-electron integrals and tests for
                                  two-electron many-center integrals . . . 677--692
                H. W. Jones and   
                 B. Bussery and   
              C. A. Weatherford   An ``$E$ matrix'' for the Löwdin $\alpha$
                                  function, expanded in a Taylor series:
                                  an analytic treatment of molecular
                                  charge density near the origin . . . . . 693--698
                David R. Masson   Schrödinger's equation and continued
                                  fractions  . . . . . . . . . . . . . . . 699--712
                   F. A. Matsen   The freeon unitary group procedure and
                                  the structure of matter  . . . . . . . . 713--728
                   A. Palma and   
                L. Sandoval and   
                     J. Morales   Closed formulas for one- and two-center
                                  harmonic oscillator integrals  . . . . . 729--735
                T. Cvita\vs and   
                   I. Novak and   
                     L. Klasinc   Photoelectron spectra of some compounds
                                  containing the trifluoromethyl group . . 737--742
                 J. M. Yuan and   
                         Yan Gu   Transition to global stochasticity in a
                                  driven Morse oscillator  . . . . . . . . 743--748
     Juraj Kumi\vcák and   
             Erkki Brändas   Approach to equilibrium and Lyapunov
                                  converters . . . . . . . . . . . . . . . 749--750
               Edward R. Vrscay   Rayleigh--Schrödinger perturbation
                                  expansions for a hydrogen atom in a
                                  polynomial perturbation  . . . . . . . . 751--751
        Renato R. Contreras and   
                Arie Aizman and   
             Demian Morales and   
                Maria E. Llanos   Quantum chemical calculations on ion
                                  pairs. II. Structure of haloacetic acids
                                  in aqueous solution  . . . . . . . . . . 753--754
              Daniel Bessis and   
            Carlos R. Handy and   
                      T. Morley   An exact projection method for the
                                  lowest eigenstate of singular
                                  multidimensional Schrödinger equations    755--755
Ji\vrí \vCí\vzek and   
           Francine Vinette and   
               Edward R. Vrscay   Renormalized inner projection, symbolic
                                  computation, and Löwdin rational
                                  approximants in explicit form  . . . . . 757--758
              Sylvio Canuto and   
          Geerd H. F. Diercksen   Many-body studies of the structure and
                                  spectra of CO$_3$  . . . . . . . . . . . 759--760
                 J. W. Mintmire   Preliminary report on a local-density
                                  functional study of polysilane chains    761--762
Józef S. Kwiatkowski and   
           Willis B. Person and   
       Krystyna Szczepaniak and   
            Marian Szcze\'sniak   Experimental and theoretical studies of
                                  the stabilities and infrared spectra of
                                  the cytosine tautomers . . . . . . . . . 763--764
           Willis B. Person and   
       Krystyna Szczepaniak and   
          Marian Szczesniak and   
       Jozef S. Kwiatkowski and   
                 Luis Hernandez   Experimental and theoretical studies of
                                  tautomers of nucleic acid bases  . . . . 765--766
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 33, Number 1, January, 1988

Pál Császár and   
László Harsányi and   
                 James E. Boggs   Vibrational frequencies and assignments
                                  for some isotopomers of urcail using a
                                  scaled ab initio force field . . . . . . 1--17
         Charles A. Weatherford   An analytic method for three-center
                                  nuclear attraction integrals: a
                                  generalization of the Gegenbauer
                                  addition theorem . . . . . . . . . . . . 19--26
                  Ajit Banerjee   Discrete spatial symmetries: Redundant
                                  coordinates and search for stationary
                                  points in reduced spaces . . . . . . . . 27--40
        Julia Parra-Mouchet and   
        Renato R. Contreras and   
                    Arie Aizman   Self-consistent reaction field
                                  calculations on the proton transfer in
                                  ammonia-formic acid systems as a model
                                  for hydrogen bonding in amino acids in
                                  solution . . . . . . . . . . . . . . . . 41--52
                 Mark E. Casida   Use of invariants in bounding 2-fermion
                                  reduced density matrix eigenvalues . . . 53--60
                  F. Bayard and   
                 C. Decoret and   
                   J. Royer and   
              Y. G. Smeyers and   
                   J. J. Randez   Study of a possible reaction pathway in
                                  the polymorphic transformation of
                                  diacetamide  . . . . . . . . . . . . . . 61--68
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 33, Number 2, February, 1988

                A. M. Sapse and   
                   Duli C. Jain   The complexes of phenyl acetylene with
                                  HF, H$_2$O, and NH$_3$: An ab initio
                                  study  . . . . . . . . . . . . . . . . . 69--76
  A. González-Lafont and   
                J. M. Lluch and   
                   A. Oliva and   
              J. Bertrán   Analytical potential from ab initio
                                  calculations for the Fe$^+$--H$_2$O and
                                  Fe$^0$-H$_2$O systems  . . . . . . . . . 77--85
           P. M. Boerrigter and   
                G. Te Velde and   
                 J. E. Baerends   Three-dimensional numerical integration
                                  for electronic structure calculations    87--113
              B. D. El-Issa and   
             M. A. Makhyoun and   
                   B. A. Salsa'   Excited state electron density
                                  differentials: a new technique for
                                  studying HOMO /LUMO excitations  . . . . 115--125
                  M. Eisenstein   SCF Deformation densities and
                                  electrostatic potentials of purines and
                                  pyrimidines  . . . . . . . . . . . . . . 127--158
                   Roman Bo\vca   Inclusion of relativistic effects into
                                  ZDO methods. II. Solavation of metal
                                  complexes  . . . . . . . . . . . . . . . 159--167
                      Anonymous   Announcement . . . . . . . . . . . . . . 169--169
         C. M. Vekantchalam and   
                     D. W. Urry   Erratum  . . . . . . . . . . . . . . . . 171--171
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 33, Number 3, March, 1988

              George S. Handler   The energy of the homogeneous electron
                                  gas to second order  . . . . . . . . . . 173--175
               John D. Head and   
               Brain Weiner and   
              Michael C. Zerner   A survey of optimization procedures for
                                  stable structures and transition states  177--186
    Fulvia M. L. G. Stamato and   
                       O. Tapia   Ab initio studies on the catalytic
                                  mechanism of ester hydroloysis by serine
                                  proteases  . . . . . . . . . . . . . . . 187--194
              B. D. El-Issa and   
                  A. Katrib and   
                R. Ghodsian and   
               B. A. Salsa' and   
                  S. H. Addassi   A comparative study of the bonding in
                                  different halides of iridium . . . . . . 195--216
                 K.-F. Berggren   Quantum phenomena in small semiconductor
                                  structures and devices . . . . . . . . . 217--245
          A. Go\l\kebiewski and   
               E. Broclawik and   
                       M. Witko   New concepts in bonded functions theory
                                  II. Canonical set of high internal
                                  symmetry . . . . . . . . . . . . . . . . 247--262
              Mario A. Natiello   Book Review: \booktitleIntermediate
                                  physical chemistry: Stationary
                                  properties of chemical systems. By
                                  Joseph B. Dence and J. Diestler, John
                                  Wiley & Sons, New York, 1987  . . . . . . 263--263
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 33, Number 4, April, 1988

                  P. Csavinszky   Comparison of the Perdew--Wang exchange
                                  with the Dirac exchange  . . . . . . . . 265--269
                Harrell Sellers   Variational energy derivatives and
                                  perturbation theory  . . . . . . . . . . 271--277
           A. Macías and   
           F. Martín and   
                   A. Riera and   
        M. Yáañez   A practical solution to the ``unknown
                                  normalization'' problem  . . . . . . . . 279--300
                N. H. March and   
                       J. Cizek   Dimensionality dependence of total
                                  energy of closed shells in a bare
                                  Coulomb field for large atomic number    301--304
              David F. V. Lewis   Molecular orbital calculations on
                                  tumor-inhibitory nitrosoureas: QSARs . . 305--321
         A. Largo-Cabrerizo and   
             J. Largo-Cabrerizo   Correlation effects at a local level and
                                  CI partitions: 2$^3$ S State of helium   323--326
       V. V. Krasnogolovets and   
            N. A. Protsenko and   
              P. M. Tomchuk and   
                   V. S. Guriev   The mechanism of bacteriorhodopsin
                                  functioning. I. The light-induced proton
                                  throw-over by retinal  . . . . . . . . . 327--347
       V. V. Krasnogolovets and   
            N. A. Protsenko and   
                  P. M. Tomchuk   The mechanism of bacteriorhodopsin
                                  functioning. II. Ejection and injection
                                  of proton  . . . . . . . . . . . . . . . 349--367
                      Anonymous   Announcement . . . . . . . . . . . . . . 369--369
                      Anonymous   Announcement . . . . . . . . . . . . . . 371--371
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 33, Number 5, May, 1988

             John M. Cullen and   
              Michael C. Zerner   An examination of
                                  perturbation--variational theory and
                                  scaling at fifth order . . . . . . . . . 373--394
             Eneida G. Lima and   
                  Sylvio Canuto   A comparison of different many-body
                                  perturbation theory calculations of the
                                  ground state of SiS  . . . . . . . . . . 395--401
               Ivan Huba\vc and   
                Michal Svr\vcek   The quasiparticle concept in
                                  vibrational--electronic problems in
                                  molecules. I. Partitioning of the
                                  vibrational--electronic Hamiltonian  . . 403--443
                       J. Meyer   Construction of linearly independent
                                  relativistic symmetry orbitals for
                                  finite double-point groups including
                                  time reversal symmetry . . . . . . . . . 445--465
             Marten J. Ten Hoor   The Hartree--Fock ground state of atomic
                                  two-electron systems and the
                                  Wilson--Silverstone $1s$ orbital . . . . 467--475
                      Anonymous   Announcement . . . . . . . . . . . . . . 477--477
                      Anonymous   Announcement . . . . . . . . . . . . . . 479--479
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 33, Number 6, June, 1988

                 Tiong-Koon Lim   On the resolution of a double
                                  determinant  . . . . . . . . . . . . . . 483--489
    Julio Marañón   Path integral formulation of Roothaan's
                                  equations  . . . . . . . . . . . . . . . 491--496
                   J. M. Cullen   Fifth-order constant denominator
                                  perturbation therory within a localized
                                  bond model: Contributions from single
                                  and double excitations . . . . . . . . . 497--527
                Bogang Tian and   
                     Guozhen Wu   EHMO Calculations for a pyridine
                                  molecule adsorbed on a Ag adatom:
                                  Implications for surface enhanced Raman
                                  spectroscopy . . . . . . . . . . . . . . 529--542
          Yuri Yu. Dmitriev and   
            Olga V. Solnyshkina   Adiabatic perturbation theory for the
                                  degenerate case. III. Adiabatic
                                  formalism by Gell-Mann and low with an
                                  arbitrary switching function . . . . . . 543--553
    José R. Mohallem and   
                    Milan Trsic   Considerations on Gaussian expanded
                                  generator coordinate wave functions  . . 555--561
             Marten J. Ten Hoor   Hall transformation of $\exp(-r)$:
                                  Correction of the results  . . . . . . . 563--566
              Hiroaki Iwaki and   
               Takeshi Noro and   
                     Kimio Ohno   Ab-initio calculation of resonance
                                  states of H$_2$O . . . . . . . . . . . . 567--576
              Jean-Louis Calais   Book Review: \booktitleMolecular
                                  magnetism. By A. Hinchliffe and R. W.
                                  Mum, John Wiley & Sons, Chichester, 1985  577--577
                       O. Tapia   Book Review: \booktitleTheoretical
                                  chemistry of biological systems. Edited
                                  by G. Náray-Szabó, Elsevier, Amsterdam,
                                  1986 . . . . . . . . . . . . . . . . . . 579--579
                      Anonymous   Preliminary Announcement . . . . . . . . 581--581
                 Michael Conrad   Erratum  . . . . . . . . . . . . . . . . 583--584
              R. H. Ritchie and   
                   J. R. Manson   Erratum  . . . . . . . . . . . . . . . . 585--585
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 34, Number 1, July, 1988

                 E. Proinov and   
                  N. Neshey and   
                     A. Andreev   The concept of the topological atom
                                  within the MO--LCAO approach. II. On the
                                  nature of the nephelauxetic effect . . . 1--8
                X. Q. Jiang and   
                  B. Y. Jin and   
                 Z. H. Zeng and   
                  C. C. Sun and   
                  A. J. Coleman   The sequential product of geminals and
                                  the ground states of some atoms  . . . . 9--14
                  B. Y. Jin and   
                X. Q. Jiang and   
                 Z. H. Zeng and   
                  C. C. Sun and   
                  A. J. Coleman   A sequential product of geminals and its
                                  applications . . . . . . . . . . . . . . 15--23
                    Roy McWeeny   A spin-free form of valence bond theory  25--36
                Ravindra Tewari   Theoretical studies on conformational
                                  preferences of model modified nucleic
                                  acid base N$^6$-(N-alanylcarbonyl)
                                  adenine  . . . . . . . . . . . . . . . . 37--46
      Rafael Ramírez and   
           Michael C. Böhm   A Crystal Orbital approach for two- and
                                  three-dimensional solids on the basis of
                                  CNDO /INDO Hamiltonians. Basis equations 47--71
      Rafael Ramírez and   
           Michael C. Böhm   The two-dimensional band structure of
                                  (polyphthalocyaninato)Ni(II) . . . . . . 73--84
            J. G. R. Tostes and   
                 C. A. Taft and   
                M. N. Ramos and   
              W. A. Lester, Jr.   Role of polarization functions on the
                                  bridge hydrogen atom in HCN$\cdot$HCN    85--86
                    Mark Ratner   Book Review: \booktitleSolid state
                                  chemistry---techniques. By A. K.
                                  Cheetham and P. Day, Editors, Clarendon,
                                  Oxford, 1987 . . . . . . . . . . . . . . 87--87
                Kazuhiro Ishida   Erratum  . . . . . . . . . . . . . . . . 89--90
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 34, Number 2, August, 1988

  Rosa L. Lopez De Compadre and   
         Alan J. Shusterman and   
                  Corwin Hansch   The role of hydrophobicity in the Ames
                                  test. The correlation of the
                                  mutagenicity of nitropolycyclic
                                  hydrocarbons with partition coefficients
                                  and molecular orbital indices  . . . . . 91--101
            Toshikatsu Koga and   
                Ajit J. Thakkar   Linear integrability of wave functions   103--106
                     D. Purdela   A regular periodic table of the elements
                                  and its quantum mechanical requirement   107--119
   J. Fernández Rico and   
           R. Lóapez and   
             G. Ramíarez   Simplified expansion of Slater orbitals
                                  about displaced centers  . . . . . . . . 121--131
                Ravindra Tewari   Conformational preferences of modified
                                  nucleic acid bases
                                  N$^6$-($\Delta^2$-isopentenyl) adenine
                                  and
                                  2-methylthio-N$^6$-($\Delta^2$-isopentenyl) adenine by the quantum chemical PCILO calculations 133--142
                   S. Besnainou   Nonlinear dynamics of a model hydrogen
                                  bond . . . . . . . . . . . . . . . . . . 143--160
                  P. Pernot and   
                  O. Atabek and   
              J. A. Beswick and   
                        B. Levy   Reduced-diabatic vibrational close
                                  coupled treatment of molecular
                                  dissociation dynamics  . . . . . . . . . 161--184
                George Maroulis   Control over theoretical descriptions of
                                  atoms and molecules. An information
                                  theoretic approach to the automatic
                                  classification and systematic
                                  improvement of approximate wave
                                  functions  . . . . . . . . . . . . . . . 185--190
                      Anonymous   Announcement . . . . . . . . . . . . . . 191--192
                      Anonymous   Second announcement  . . . . . . . . . . 193--193
                Kazuhiro Ishida   Spin and charge densities from
                                  Hiller--Sucher--Feinberg identities.
                                  Test calculations for He, B, C, N, O,
                                  and F atoms and H$_2$O, N$_2$, and
                                  CH$_3$ molecules . . . . . . . . . . . . 195--197
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 34, Number 3, September, 1988

         Keerthi Jayasuriya and   
                      Sury Iyer   A computational analysis of
                                  ortho-lithiation in aromatic systems . . 199--206
             Ann M. Richard and   
            James R. Rabinowitz   Further evaluation and development of
                                  charge similarity indices for choosing
                                  molecular analogues  . . . . . . . . . . 207--216
                  J. Cioslowski   The generalized Padé approximants and
                                  chemical graph theory  . . . . . . . . . 217--224
              J. Cioslowski and   
                      D. Bessis   Extrapolation of the total energy of
                                  polymers to the bulk limit using
                                  generalized Padé approximants . . . . . . 225--229
              N. A. Baykara and   
                    M. Demiralp   Eigenlevel calculations for screened
                                  Coulomb potential systems via an
                                  integration-free algorithm: Space
                                  pruning technique  . . . . . . . . . . . 231--245
                   A. Holas and   
                H. Dzia\lak and   
                   S. Olszewski   Interaction energy in small $N$-particle
                                  systems and the permutation group  . . . 247--266
        L. Fernandez Pacios and   
               P. Gomez Calzada   Core/valence partition and relativistic
                                  effects in effective potentials for
                                  transition metals  . . . . . . . . . . . 267--277
               K. Jankowski and   
              P. Malinowski and   
                 A. Soko\lowski   Intershell $nl4f$ electron correlation
                                  effects  . . . . . . . . . . . . . . . . 279--288
            L. J. Holleboom and   
             J. G. Snijders and   
                 E. J. Baerends   Natural energy orbitals and the
                                  one-particle Green's function  . . . . . 289--300
                 George G. Hall   C. A. Coulson and the surface energy of
                                  metals: a further comment  . . . . . . . 301--304
                      Anonymous   Announcement . . . . . . . . . . . . . . 305--305
         Eugene S. Kryachko and   
            Ivan Zh. Petkov and   
              Mario V. Stoitsov   Method of local-scaling transformations
                                  and density functional theory in quantum
                                  chemistry. III. The energy density
                                  functional: Spin-restricted approach . . 307--307
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 34, Number 4, October, 1988

              Akitomo Tachibana   Shape wave in density functional theory  309--323
                Zhongxiang Zhou   Graph theory of molecular orbitals
                                  beyond tight-binding approximation . . . 325--332
             T. P. \vZivkovi\'c   Particle-hole symmetry and complementary
                                  quantum systems  . . . . . . . . . . . . 333--359
           N. N. Tyutyulkov and   
               C. I. Ivanov and   
                 I. Schopov and   
             O. E. Polansky and   
                     G. Olbrich   Structure and properties of nonclassical
                                  polymers. VII. Polymers with heteroatoms 361--373
   Federico Moscardó and   
      Ramón Andarias and   
       Emilio San-Fabián   Estimation of minima in $^1$A$_1$ states
                                  of the ozone molecule  . . . . . . . . . 375--383
                   Roman Bo\vca   Inclusion of relativistic effects into
                                  ZDO methods. III. A. Quasi-relativistic
                                  INDO/1 version . . . . . . . . . . . . . 385--399
             Joel Tellinghuisen   Numerical comparison of the Cooley and
                                  Kobeissi methods for solving the
                                  one-dimensional Schrödinger equation  . . 401--406
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 34, Number 5, November, 1988

        Katsufumi Hashimoto and   
Ji\vrí \vCí\vzek and   
                   Josef Paldus   Convergence radii of the perturbation
                                  expansions for the ground-state energies
                                  of finite Hubbard models . . . . . . . . 407--415
                  J. Cioslowski   Total $\pi$-electron energy in the
                                  ``variable $\beta$'' Hückel method  . . . 417--421
       Jóazef Lipi\'nski   Modified all-valence INDO/spd method for
                                  ground and excited state properties of
                                  isolated molecules and molecular
                                  complexes  . . . . . . . . . . . . . . . 423--435
                  S. Roszak and   
                 W. A. Sokalski   Effects of contraction and reduction of
                                  basis set size on the He$_2$ interaction
                                  energy components  . . . . . . . . . . . 437--444
              K. V. Dinesha and   
                 S. Rettrup and   
                    C. R. Sarma   An indexing scheme for spin-free
                                  configurations of electrons  . . . . . . 445--455
                T. A. Holme and   
                   R. D. Levine   An algebraic Hamiltonian for electronic
                                  and nuclear degrees of freedom based on
                                  the vector model . . . . . . . . . . . . 457--470
                 Andrey Volosov   Optical activity of small peptide chains
                                  with right-handed $\alpha$-helix
                                  structure  . . . . . . . . . . . . . . . 471--481
                    P. Froelich   Book Review: \booktitleAdvances in
                                  chemical reaction dynamics. Edited by P.
                                  M. Rentzepis and Ch. Capellos, NATO ASI
                                  Series C, Vol. 184, Reidel, Dordrecht,
                                  1986 . . . . . . . . . . . . . . . . . . 483--483
                    P. Froelich   Book Review: \booktitleStructure and
                                  dynamics of molecular systems II. Edited
                                  by R. Daudel, J. P. Korb, J. P.
                                  Lemaistre, and J. Maruani, Reidel,
                                  Dordrecht, 1986  . . . . . . . . . . . . 485--486
               Hans Ågren   Book Review: \booktitleRelativistic
                                  theory of atoms and molecules. A
                                  Bibliography 1916--1985. By P. Pyykkö,
                                  Lecture Notes in Chemistry, Vol. 41,
                                  Edited by G. Berthier, et al.,
                                  Springer-Verlag, Berlin, 1986  . . . . . 487--487
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmiii

International Journal of Quantum Chemistry
Volume 34, Number 6, December, 1988

                   Kaoru Toyoda   Structure of consistent ground state:
                                  Re---derivation of RPA vacuum and
                                  inclusion of higher RPA effects  . . . . 489--503
                  Serafin Fraga   A measure of the error in wave functions 505--507
       Libero J. Bartolotti and   
             Robert G. Parr and   
                      Yoram Tal   Thomas--Fermi theory from a perturbative
                                  treatment of the hydrogenic limit energy
                                  density functional: a possible link to
                                  local density functional theory  . . . . 509--515
          Gustavo A. Arteca and   
                  Paul G. Mezey   Molecular conformations and molecular
                                  shape: a discrete characterization of
                                  continua of van der Waals surfaces . . . 517--526
               Xiangshan Ni and   
                 Xiufan Shi and   
                  Lunjiang Ling   An interaction potential between an
                                  alanine zwitterion and a water molecule
                                  based on ab initio calculations  . . . . 527--533
                L. Meissner and   
               K. Jankowski and   
                  J. Wasilewski   A coupled-cluster method for
                                  quasidegenerate states . . . . . . . . . 535--557
            Christian Zuhrt and   
            Danuta Jeziorek and   
           Bronislav \.Zurawski   Theoretical investigation of the Na$^+$
                                  + H$_2$ system. III. Trajectory
                                  calculations of vibrationally inelastic
                                  collision processes  . . . . . . . . . . 559--569
             Rafael Ramirez and   
           Michael C. Böhm   The use of symmetry in reciprocal space
                                  integrations. Asymmetric units and
                                  weighting factors for numerical
                                  integration procedures in any crystal
                                  symmetry . . . . . . . . . . . . . . . . 571--594
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 34, Number S15, March 12--19, 1988

               Sven Larsson and   
                Anders Broo and   
      Bruno Källebring and   
                 Andrey Volosov   Long distance electron transfer  . . . . 1--22
              S. F. Sneddon and   
               C. L. Brooks III   The influence of geometrical
                                  fluctuations on electron tunneling
                                  barriers in proteins . . . . . . . . . . 23--32
          Gustavo A. Arteca and   
                  Paul G. Mezey   Shape description of conformationally
                                  flexible molecules: Application to
                                  two-dimensional conformational problems  33--54
                 Gilda Loew and   
               Jack Collins and   
               Philip Payne and   
              Amrit K. Judd and   
               Kevin H. Wacknow   Energy-Conformational studies of
                                  $\beta$-endorphins: Identification of
                                  plausible folded conformers  . . . . . . 55--66
            A. J. Wilkinson and   
              C. M. Warwick and   
                   R. H. Davies   Electrostatic interactions and
                                  conformation of some thromboxane
                                  antagonists  . . . . . . . . . . . . . . 67--84
           Nigel G. J. Richards   Electrostatics and molecular recognition 85--93
             Gita Subba Rao and   
                    J. S. Bajaj   Conformational basis of the
                                  receptor-binding potency of normal and
                                  mutant insulin molecules with relevance
                                  to the pathophysiology of noninsulin
                                  dependent diabetes mellitus (NIDDM)  . . 95--101
            Alexander A. Rashin   Continuum electrostatics and hydration
                                  phenomena  . . . . . . . . . . . . . . . 103--118
              Janet E. Del Bene   An ab initio molecular orbital study of
                                  hydrogen bonding and ion-molecule
                                  association in model systems for DNA
                                  bases  . . . . . . . . . . . . . . . . . 119--135
             Steve Scheiner and   
                         T. Das   Effects of external ions upon proton
                                  transfer reactions: H-bonded systems
                                  containing HCOOH . . . . . . . . . . . . 137--147
          Thierry Boulanger and   
      Daniel P. Vercauteren and   
     François Durant and   
        Jean-Marie André   3- and 5-Isoxazolol zwitterions: A model
                                  of interaction with the GABA-A receptor
                                  relating to agonism and antagonism . . . 149--165
                V. Kothekar and   
                    Mrigank and   
                  A. Kotwal and   
              B. Chandrashekhar   On the possible mode of regulation of
                                  DNA transcription by steroid hormones:
                                  Glucocorticoids  . . . . . . . . . . . . 167--178
               Fumio Hirata and   
               Paul Redfern and   
                 Ronald M. Levy   Viewing the born model for ion hydration
                                  through a microscope . . . . . . . . . . 179--190
                    R. Paul and   
                O. G. Fritz and   
                  R. Chatterjee   Theoretical interpretation of the
                                  anomalous behavior of some
                                  macromolecules . . . . . . . . . . . . . 191--199
                 Milan Randi\'c   On characterization of three-dimensional
                                  structures . . . . . . . . . . . . . . . 201--208
              Matthew R. Pincus   The chain build-up procedure in
                                  computing the structures of biologically
                                  active polypeptides and proteins . . . . 209--220
          Charles L. Brooks III   Thermodynamic calculations on biological
                                  molecules  . . . . . . . . . . . . . . . 221--234
                    Dan W. Urry   Free energy (chemomechanical)
                                  transduction in elastomeric polypeptides
                                  by chemical potential modulation of an
                                  inverse temperature transition . . . . . 235--245
                   Paul W. Chun   Approximation of the Planck--Benzinger
                                  thermal work function in protein
                                  refolding in ribonuclease systems  . . . 247--258
                 L. Klasinc and   
                   I. Novak and   
               A. Sablji\'c and   
                  S. P. McGlynn   Photoelectron spectroscopy of
                                  biologically active molecules. XVI.
                                  Benzophenone derivatives . . . . . . . . 259--266
             Milan Randi\'c and   
       Aleksandar Sablji\'c and   
            Sonja Nikoli\'c and   
             Nenad Trinajsti\'c   A rational selection of
                                  graph-theoretical indices in the QSAR    267--285
                 Michael Conrad   Quantum mechanics and molecular
                                  computing: Mutual implications . . . . . 287--301
          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . v--v
                      Anonymous   List of Participants . . . . . . . . . . vii--xxvii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 34, Number S22, March 12--19, 1988

         János Pipek and   
                  Paul G. Mezey   Dependence of MO shapes on a continuous
                                  measure of delocalization  . . . . . . . 1--13
           A. Ferreira Da Silva   On the impurity states in doped
                                  semiconductors via the alternant
                                  molecular orbital method . . . . . . . . 15--20
     P. S. Guimarães and   
           A. Ferreira Da Silva   Interacting donors in the optical
                                  absorption of semiconductors . . . . . . 21--24
              P. Csavinszky and   
                   A. M. Elabsy   Effect of the nonparabolicity of the
                                  GaAs conduction band on the binding
                                  energy of off-center hydrogenic donors
                                  in a Ga$_{1 - x}$Al$_x$As/GaAs/Ga$_{1 -
                                  x}$Al$_x$As quantum well . . . . . . . . 25--31
            Barbara Szpunar and   
           Vedene H. Smith, Jr.   Itinerant magnetism in high T$_c$
                                  superconductors: YBa$_2$Cu$_3$ oxides
                                  and related structures . . . . . . . . . 33--42
             Robert C. Morrison   Density and density matrix from
                                  optimized linearly independent product
                                  basis functions for Be . . . . . . . . . 43--49
              Luke A. Burke and   
        Karsten Krogh-Jespersen   The nonplanarity of $n$-doped polyenes
                                  and of carbanions with alkali metal
                                  counterions  . . . . . . . . . . . . . . 51--57
                       A. Savin   A combined density functional and
                                  configuration interaction method . . . . 59--69
José L. Gázquez and   
                   Alberto Vela   A new approach to second order
                                  corrections based on density functional
                                  theory . . . . . . . . . . . . . . . . . 71--76
                R. S. Jones and   
             J. W. Mintmire and   
                   B. I. Dunlap   Geometry optimization using
                                  local-density functional methods:
                                  Numerical aspects  . . . . . . . . . . . 77--84
             David A. Dixon and   
        Anthony J. Arduengo III   Solvent stabilization of the edge
                                  inversion transition state in
                                  tetrahedral molecules  . . . . . . . . . 85--98
               Thomas H. Walnut   Properties of electronic current induced
                                  by nuclear motion: Interaction with
                                  radiation  . . . . . . . . . . . . . . . 99--116
          Jerzy Leszczynski and   
              Floyd Wiseman and   
              Michael C. Zerner   Toward an ionic mechanism of soot
                                  particle formation: Reactions between
                                  acetylene and tautomeric forms of the
                                  C$_3$H$_3^+$ ions  . . . . . . . . . . . 117--125
             Milan Randi\'c and   
        Larhee L. Henderson and   
               Roland Stout and   
             Nenad Trinajsti\'c   Conjugation and aromaticity of
                                  macrocyclic systems  . . . . . . . . . . 127--141
              Oktay Sinano\uglu   Topological electronic rules for
                                  polycyclic hydrocarbons --- quantum
                                  chemical deductions directly from
                                  structural formulas  . . . . . . . . . . 143--147
                Ron Shepard and   
             Isaiah Shavitt and   
          Russell M. Pitzer and   
           Donald C. Comeau and   
             Melanie Pepper and   
               Hans Lischka and   
            Peter G. Szalay and   
          Reinhart Ahlrichs and   
          Franklin B. Brown and   
                  Jian-Guo Zhao   A progress report on the status of the
                                  COLUMBUS MRCI program system . . . . . . 149--165
                 Man Chai Chang   Vibrational studies of HCN and DCN in
                                  matrix . . . . . . . . . . . . . . . . . 167--171
               Liangyou Fan and   
             Louis Versluis and   
                Tom Ziegler and   
         Evert Jan Baerends and   
                 Walter Ravenek   Calculation of harmonic frequencies and
                                  harmonic force fields by the
                                  Hartree--Fock--Slater method . . . . . . 173--181
             Paul G. Jasien and   
                    Ron Shepard   A general polyatomic potential energy
                                  surface fitting method . . . . . . . . . 183--198
             Eneida G. Lima and   
                  Sylvio Canuto   Correlated calculations of the electron
                                  affinity of HC$_2$ . . . . . . . . . . . 199--205
              Kim F. Ferris and   
              Paul Friedman and   
            Donald M. Friedrich   Electronic structure of the
                                  phosphonitrilic trimer --- role of $d$
                                  orbitals in chemical bonding . . . . . . 207--218
                C. Woodward and   
                 R. Benedek and   
                      B. I. Min   Electronic structure of Zintl phase
                                  compounds by nonlinear optimization  . . 219--223
              Tadeusz Pluta and   
         Rodney J. Bartlett and   
               Ludwik Adamowicz   Numerical Hartree--Fock characterization
                                  of metastable states of the He anion . . 225--230
             D. D. Shillady and   
                    P. Jena and   
                  B. K. Rao and   
                    M. R. Press   Theoretical study of the geometry of
                                  Mn$_5$ . . . . . . . . . . . . . . . . . 231--236
          Richard L. Martin and   
                   Paul W. Saxe   Ab initio electronic structure theory
                                  for a cluster model of La$_{2 -
                                  x}$Sr$_x$CuO$_4$ . . . . . . . . . . . . 237--244
          John D. Westbrook and   
        Karsten Krogh-Jespersen   Ab initio all-electron and effective
                                  core potential calculations on CuCl  . . 245--255
                Brett I. Dunlap   Do the new cluster sources also produce
                                  isomers? . . . . . . . . . . . . . . . . 257--264
                       Max Seel   Atomic clusters and cluster models in
                                  solid state physics  . . . . . . . . . . 265--274
              N. Rösch and   
                   P. Sandl and   
            A. Görling and   
                      P. Knappe   Toward a chemisorption cluster model
                                  using the LCGTO--X$_\alpha$ method:
                                  Application to Ni(100)/Na  . . . . . . . 275--285
                  B. K. Rao and   
                        P. Jena   Electron localization in anionic and
                                  cationic clusters  . . . . . . . . . . . 287--296
                   R. Broer and   
                 G. Aissing and   
               W. C. Nieuwpoort   Titanium in large silicon clusters . . . 297--308
               Joseph W. Lauher   What is wrong with a square metal
                                  cluster? . . . . . . . . . . . . . . . . 309--317
         K. Balasubramanian and   
                     Xiaoyu Liu   Spectra and characteristic polynomials
                                  of polyhedral clusters . . . . . . . . . 319--328
               Alberto Vela and   
      Marcelo Galván and   
José Luis Gázquez   On the oscillatory behavior of the
                                  chemical potential of neutral atoms  . . 329--335
           Per-Olov Löwdin   On some thermodynamical inequalities . . 337--342
                Ju Guan-Zhi and   
                Ma Wan-Yong and   
              Deng Cong-Hao and   
               Kurt Christoffel   Theoretical kinetic and thermodynamic
                                  study on the disilene-silylsilylene
                                  isomerization  . . . . . . . . . . . . . 343--347
        Roman F. Nalewajski and   
           Jacek Korchowiec and   
                Zhongxiang Zhou   Molecular hardness and softness
                                  parameters and their use in chemistry    349--366
                 M. A. El-Sayed   On the molecular mechanisms of solar
                                  energy storage during the photocycle of
                                  the other photosynthetic system in
                                  nature, bacteriorhodopsin  . . . . . . . 367--375
                J. A. Pople and   
             M. Head-Gordon and   
          Krishnan Raghavachari   Corrections to correlations energies
                                  beyond fourth order Möller--Plesset (MP4)
                                  perturbation theory. Contributions of
                                  single, double, and triple substitutions 377--382
     Stanislaw A. Kucharski and   
             Rodney J. Bartlett   Multireference many-body perturbation
                                  theory . . . . . . . . . . . . . . . . . 383--405
                   Brian Weiner   The Lie algebraic structure of the set
                                  of one-particle fermion operators  . . . 407--424
           Reinaldo Baretty and   
                 Carmelo Garcia   Modified Breit--Pauli Hamiltonian
                                  suitable for variational calculations    425--430
                    J. V. Ortiz   Partial fourth order electron propagator
                                  theory . . . . . . . . . . . . . . . . . 431--436
                 John Avery and   
            Peter Sommer-Larsen   Iteration of the many-particle
                                  Schrödinger equation in momentum space    437--444
  Wilfredo Rodríguez and   
              Yasuyuki Ishikawa   Fully numerical solutions of the
                                  Hartree--Fock equation in momentum
                                  space: A numerical study of the He atom
                                  and H ion  . . . . . . . . . . . . . . . 445--456
          Yasuyuki Ishikawa and   
                   Hideo Sekino   On the use of Gaussian-type functions in
                                  Dirac--Fock basis set expansion
                                  calculations . . . . . . . . . . . . . . 457--463
             K. Balasubramanian   Relativistic CASSCF/CI calculations:
                                  Applications to transition metal
                                  dihydrides . . . . . . . . . . . . . . . 465--476
              E. Norby Svendsen   A variational method for calculation of
                                  dynamic third-order susceptibilities . . 477--480
              J. Broeckhove and   
              L. Lathouwers and   
                G. Vanderheyden   Generator coordinate approximation to
                                  nuclear electronic coupling  . . . . . . 481--490
                   Jan Geertsen   An approximate coupled cluster doubles
                                  polarization propagator approximation    491--495
                H. W. Jones and   
                 B. Etemadi and   
              C. A. Weatherford   Analytical evaluation of the
                                  electrostatic potential for diatomic
                                  molecules  . . . . . . . . . . . . . . . 497--502
                   A. Palma and   
                    L. Sandoval   The nonabelian two-dimensional algebra
                                  and the Franck--Condon integral  . . . . 503--505
         Robert A. Donnelly and   
            Jack W. Rogers, Jr.   A discrete search technique for global
                                  optimization . . . . . . . . . . . . . . 507--513
          Everett G. Larson and   
        Kenneth G. Richards and   
              Darlene E. Tolman   Some geometrical algorithms for
                                  generation of field lines of a vector
                                  field --- designed for high accuracy
                                  with calculations at only a few field
                                  points . . . . . . . . . . . . . . . . . 515--535
        J. \vCí\vzek and   
                     F. Vinette   Symbolic computation in quantum
                                  mechanics. Several simple examples . . . 537--548
              W. Daniel Edwards   Complex solutions to simple molecular
                                  orbital problems . . . . . . . . . . . . 549--556
            Michael J. S. Dewar   Use of quantum mechanical models in
                                  studies of reaction mechanisms . . . . . 557--566
                  Leo Radom and   
           Peter M. W. Gill and   
                  Ming Wah Wong   Simple models for describing the
                                  fragmentation behavior of multiply
                                  charged cations  . . . . . . . . . . . . 567--573
                 S. D. Kahn and   
                  C. F. Pau and   
                    W. J. Hehre   Models for chemical reactivity: Mapping
                                  of intermolecular potentials onto
                                  electron density surfaces  . . . . . . . 575--591
       George D. Purvis III and   
                  James W. King   Proton transfer and triol formation in
                                  the simulation of GABA solvation . . . . 593--600
                Paul Sharpe and   
          Charles S. Christ and   
              John R. Eyler and   
            David E. Richardson   Electron-Transfer reactions of
                                  organometallic and coordination
                                  compounds in the absence of solvent:
                                  Experimental results and theoretical
                                  approaches . . . . . . . . . . . . . . . 601--610
         Jules W. Moskowitz and   
              K. E. Schmidt and   
               S. R. Wilson and   
                         W. Cui   The application of simulated annealing
                                  to problems of molecular mechanics . . . 611--617
            Szczepan Roszak and   
        Phillip B. Keegstra and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Ab-initio MRD-CI calculations for
                                  breaking a chemical bond in a molecule
                                  in a crystal or other solid environment
                                  I. H$_3$C\bondNO$_2$ decomposition in
                                  nitromethane . . . . . . . . . . . . . . 619--653
                    N. H. March   Spatial correlation of electrons in
                                  metals . . . . . . . . . . . . . . . . . 655--664
                J. M. Andre and   
                J. Delhalle and   
              J. G. Fripiat and   
                 G. Hennico and   
                       L. Piela   Calculations of molecular
                                  polarizabilities from
                                  electric-field-variant atomic orbitals:
                                  An analysis of the problem and its
                                  application to the hydrogen molecule and
                                  to the alkane series . . . . . . . . . . 665--678
           G. J. M. Janssen and   
               W. C. Nieuwpoort   On the ab-initio calculation of $d$-$d$
                                  spectra in transition metal compounds:
                                  The importance of relaxed charge
                                  transfer states  . . . . . . . . . . . . 679--696
              Colin Thomson and   
                  Derek Higgins   Electrostatic potential maps of flavone
                                  acetic acids: A new class of antitumor
                                  drugs  . . . . . . . . . . . . . . . . . 697--705
          Kurt V. Mikkelsen and   
                 Mark A. Ratner   Specific solvation effects on electron
                                  transfer . . . . . . . . . . . . . . . . 707--720
        James R. Rabinowitz and   
              Stephen B. Little   Development of a model that contains
                                  both multipole moments and Gaussians for
                                  the calculation of molecular
                                  electrostatic potentials . . . . . . . . 721--733
                    M. Schluter   Electronic structure and
                                  superconductivity of high T$_c$ Cu
                                  oxides . . . . . . . . . . . . . . . . . 735--736
                 J. C. Boettger   Theoretical investigation of a sodium
                                  overlayer on the (111) surface of
                                  aluminum . . . . . . . . . . . . . . . . 737--738
                 Troy Wolfskill   Preliminary investigations of puckering
                                  in cyclooctatetraene: Effects of spin
                                  multiplicity and oxidation state . . . . 739--740
                      Anonymous   Erratum  . . . . . . . . . . . . . . . . 741--741
          P. O. Löwdin and   
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . ix--ix
                      Anonymous   List of Participants . . . . . . . . . . xi--xxii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 35, Number 1, January, 1989

            Stanislav Miertu\vs   Introduction . . . . . . . . . . . . . . 1--1
                E. Clementi and   
                    S. Chin and   
                G. Corongiu and   
              J. H. Detrich and   
                  M. Dupuis and   
                  D. Folsom and   
                  G. C. Lie and   
                   D. Logan and   
                      V. Sonnad   Supercomputing and supercomputers for
                                  science and engineering in general and
                                  for chemistry and biosciences in
                                  particular . . . . . . . . . . . . . . . 3--89
               V. I. Poltev and   
                A. V. Teplukhin   Conformational implications of some
                                  nucleotide sequences . . . . . . . . . . 91--102
          Victor I. Danilov and   
           Anna V. Shestopalova   Hydrophobic effect in biological
                                  associates: A Monte Carlo simulation of
                                  caffeine molecules stacking  . . . . . . 103--112
         M. B. Palma-Vittorelli   Molecular interactions in aqueous
                                  solutions: The role of random
                                  fluctuations of external parameters and
                                  of thermodynamic instabilities . . . . . 113--124
                    M. U. Palma   Solvent structure and dynamics: How
                                  relevant to molecular and quantum
                                  pharmacology?  . . . . . . . . . . . . . 125--139
                Igor Tvaro\vska   Conformational analysis of
                                  oligosaccharides in solution . . . . . . 141--151
               S. Miertu\vs and   
                  V. Frecer and   
      M. Májeková   QSAR and Mechanistic studies on the
                                  genotoxic compounds including
                                  environmental effects  . . . . . . . . . 153--165
    Rudolf Zahradník and   
                Frank Achenbach   Theoretical approaches to interactions
                                  between biomolecules: Legends and
                                  approximations to reality  . . . . . . . 167--180
               Frank U. Axe and   
                Ahmad Waleh and   
          Lek Chantranupong and   
                  Gilda H. Loew   A comparative analysis of the active
                                  site properties of the resting states of
                                  cytochrome $c$ peroxidase, metmyoglobin,
                                  and catalase . . . . . . . . . . . . . . 181--191
                     Anil Saran   Correlation between the conformation of
                                  nucleoside antibiotics and their
                                  biological activity  . . . . . . . . . . 193--203
               E. L. Mehler and   
                    J. Gerhards   Interaction model for the
                                  antiinflammatory action of benzoic and
                                  salicylic acids and phenols  . . . . . . 205--214
G. Náray-Szabó and   
                        P. Nagy   Electrostatic complementarity in
                                  molecular aggregates. 9: Protein-ligand
                                  complexes  . . . . . . . . . . . . . . . 215--221
                 G. Alagona and   
                   R. Cammi and   
                    C. Ghio and   
                      J. Tomasi   Noncovalent interactions of medium
                                  strength. A revised interpretation and
                                  examples of its applications . . . . . . 223--239
        Johannes P. Dijkman and   
                Roman Osman and   
                Harel Weinstein   A theoretical study of the effect of
                                  primary and secondary structure elements
                                  on the proton transfer in papain . . . . 241--252
                      Anonymous   Announcement . . . . . . . . . . . . . . 253--253
                      Anonymous   Announcement . . . . . . . . . . . . . . 255--255
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 35, Number 2, February, 1989

           Toshimasa Ishida and   
                    Koichi Ohno   The influence of basis sets on wave
                                  function tails . . . . . . . . . . . . . 257--266
       R. Santamaría and   
                M. Berrondo and   
                  O. Novaro and   
                 E. S. Kryachko   Generalized statistical approach to the
                                  study of interatomic interactions  . . . 267--275
                Fan Hong-Yi and   
                    H. R. Zaidi   Normally ordered Franck--Condon
                                  operator: a new approach for the
                                  calculation of Frank--Condon factors . . 277--282
               Nakaya Saito and   
                 George G. Hall   The change in the dressed potential of a
                                  polyatomic molecule in intense photon
                                  fields: Simple rules based on the
                                  nuclear charge-mass ratio  . . . . . . . 283--295
         Andrzej Wierzbicki and   
                 Joel M. Bowman   New numerical approaches to the solution
                                  of the $N$-well Schrödinger equation  . . 297--303
             Miklos Kertesz and   
                Yong S. Lee and   
            James J. P. Stewart   Structure and electronic structure of
                                  polyacene  . . . . . . . . . . . . . . . 305--313
                   Emil Pop and   
         Marcus E. Brewster and   
             J. J. Kaminski and   
                 Nicholas Bodor   Theoretical study of some heterocyclic
                                  amines with applications to the
                                  chemistry of
                                  9-amino-1,2,3,4-tetrahydroacridine . . . 315--324
                   S. Fraga and   
              E. San Fabian and   
                J. A. Sordo and   
                M. Campillo and   
           J. D. Climenhaga and   
                 M. Klobukowski   Atomic energy levels from configuration
                                  interaction calculations with
                                  relativistic corrections . . . . . . . . 325--330
            Jacques Tillieu and   
       Augustin Van Groenendael   Usage de l'alg\`ebre de Lie ${\rm
                                  su}(n)$ dans l'étude des syst\`emes
                                  quantiques \`a $n$ etats. VII: Sur le
                                  ``probl\`eme inverse''. (French) [Use of
                                  Lie algebra ${\rm su}(n)$ in the study
                                  of quantum systems of $n$ states. VII.
                                  On the ``inverse problem'']  . . . . . . 331--337
               N. El Khatib and   
               H. Chermette and   
                     M. Maitrot   Electronic structure, theoretical
                                  electronic properties of
                                  tetraphenyldithiapyranylidene DIPS
                                  $\varphi_4$ molecule, and evaluation of
                                  the charge transfer occurring with
                                  doping agents like TCNQ  . . . . . . . . 339--358
                      Anonymous   Announcement . . . . . . . . . . . . . . 359--359
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 35, Number 3, March, 1989

              Akitomo Tachibana   Application of the Mermin entropy
                                  principle to the ``apparatus'' density
                                  functional theory  . . . . . . . . . . . 361--372
                D. J. Klein and   
                  T. G. Schmalz   Exact ground state for a
                                  Herndon--Simpson model via
                                  resonance--theoretic cluster expansion   373--383
                J. S. Plant and   
                H. H. Greenwood   Hydrogen bonding in vitamin B$_6$  . . . 385--393
                  S. Lunell and   
                    Y. Nakamura   Conformational studies on L-serine
                                  phosphate and hydrated L-serine
                                  phosphate using ab initio SCF
                                  calculations . . . . . . . . . . . . . . 395--407
              Andrzej J. Sadlej   Time-dependence of wave functions and
                                  the calculation of transition
                                  intensities  . . . . . . . . . . . . . . 409--423
         A. Go\l\kelbiewski and   
              E. Broc\lawik and   
                       M. Witko   New concepts in bonded functions theory.
                                  III. Orthogonalization problem . . . . . 425--432
         M. García-Sucre   The energy of a molecule as a sum of
                                  terms related to its nuclei when the
                                  nuclear motion is quantum mechanically
                                  described* . . . . . . . . . . . . . . . 433--439
                  S. L. Altmann   Projection operators and Clebsch--Gordan
                                  coefficients for projective
                                  representations  . . . . . . . . . . . . 441--456
                      Anonymous   Announcement . . . . . . . . . . . . . . 457--457
                      Anonymous   Announcement . . . . . . . . . . . . . . 459--459
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 35, Number 4, April, 1989

                  Jacob Katriel   Products of class operators of the
                                  symmetric group  . . . . . . . . . . . . 461--470
            Vesa Nevalainen and   
         Tapani A. Pakkanen and   
                Marina Lindblad   Density matrix approximation as a probe
                                  to the interaction range analysis of
                                  electronic structure . . . . . . . . . . 471--481
              Kalyan K. Das and   
               D. Mukherjee and   
            S. P. Bhattacharyya   Spectroscopic and structural features of
                                  small thiocarbonyl molecules in
                                  low-lying excited states: Further
                                  applications of a variant of the
                                  orthogonal gradient method . . . . . . . 483--494
       Stanislav Biskupi\vc and   
    Vladimír Kvasni\vcka   A many-body diagrammatic theory of
                                  rotation--vibration spectra  . . . . . . 495--512
                 Walter J. Deal   Local energy as an indicator of the
                                  accuracy of wave functions and
                                  probability densities for helium . . . . 513--518
                   J. M. Cullen   Fifth-order constant denominator
                                  perturbation theory within a localized
                                  bond model: Contributions from triple
                                  and quadruple excitations  . . . . . . . 519--549
                 Tiong-Koon Lim   Explicit formulas for the Hamiltonian
                                  matrix elements  . . . . . . . . . . . . 551--566
              Michael C. Zerner   A configuration-averaged Hartree--Fock
                                  procedure  . . . . . . . . . . . . . . . 567--575
            Henry Chermette and   
              Dennis R. Salahub   Eigenvalue search by diagonalization in
                                  the scattered wave method  . . . . . . . 577--580
              Jean-Louis Calais   Book Review: \booktitleAb Initio Methods
                                  in Quantum Chemistry, Part I and Part
                                  II. Wiley-Interscience, New York,
                                  Advances in Chemical Physics, Vol. 67,
                                  556 pp, and Vol. 69, 588 pp, 1987. K. P.
                                  Lawley, Editor . . . . . . . . . . . . . 581--581
               Ole G. Mouritsen   Book Review: \booktitleIntroduction to
                                  Phase Transitions and Critical
                                  Phenomena. By H. Eugene Stanley, Oxford
                                  University Press, Oxford, 1987 . . . . . 583--584
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 35, Number 5, May, 1989

                    Fan Hong-Yi   New unitary transformation for the three
                                  coupled oscillators  . . . . . . . . . . 585--592
                    Zhou Taijin   Simplification of point group projection
                                  operators and its application to
                                  symmetry adaptation of multishell
                                  electron configurations  . . . . . . . . 593--612
              Masato Suzuki and   
                  Akira Imamura   Application of the recursion method to
                                  the study of the end effects on the bond
                                  length alternation in polyacetylene  . . 613--628
                    A. I. Panin   Contraction operator over electronic
                                  Fock space. II. Weak representability
                                  problem  . . . . . . . . . . . . . . . . 629--647
                  G. Hunter and   
                    N. H. March   Explicit density--potential relation for
                                  4-electron atoms in 2-orbital S states   649--663
          Richard H. Duncan and   
                   G. S. Davies   Alkylation of DNA bases by carcinogenic
                                  N-nitrosamine metabolites: a theoretical
                                  study  . . . . . . . . . . . . . . . . . 665--677
                K. Iyakutti and   
                  S. Sankar and   
                 M. Thiagarajan   Electronic structure of helium-trapped
                                  vacancy in aluminum using multiple
                                  scattering X$_\alpha$ method . . . . . . 679--685
                     P. C. Ojha   Analysis of degeneracy in the spectrum
                                  of a class of molecular graphs . . . . . 687--700
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 35, Number 6, June, 1989

                      Anonymous   Portrait of Professor Ivar Waller  . . . 701--701
       Per-Olov Löwdin and   
          Osvaldo Goscinski and   
          Jean-Louis-Calais and   
             Erkki Brändas   Professor Ivar Waller 90-years
                                  anniversary June 11, 1988  . . . . . . . 703--703
                 Stig Lundqvist   Ivar Waller 90 years on June 11, 1988    705--707
                      Anonymous   Publications by Ivar Waller  . . . . . . 709--710
              Hans Frauenfelder   The Debye--Waller factor: From villain
                                  to hero in protein crystallography . . . 711--715
                   Ruben Pauncz   The Waller--Hartree double determinant
                                  in quantum chemistry . . . . . . . . . . 717--719
        Gudrun Alm Carlsson and   
      Karl-Fredrik Berggren and   
           Carl A. Carlsson and   
            Georg Matscheko and   
              Roland Ribberfors   The Compton spectrometer . . . . . . . . 721--734
              Jean-Louis Calais   Orthogonalization in momentum space  . . 735--743
                 K.-E. Eriksson   Guessing the state of a quantum system
                                  from a limited set of observations . . . 745--749
          Nanny Fröman and   
           Per Olof Fröman   Determination of the potential from
                                  experimental data on energies and widths
                                  of quasi-stationary levels . . . . . . . 751--760
          Osvaldo Goscinski and   
                Joseph Delhalle   Hyperpolarizability approximations . . . 761--767
                    C. Jarlskog   On particle--antiparticle mirror
                                  symmetry . . . . . . . . . . . . . . . . 769--778
               Erik B. Karlsson   Recent progress in the understanding of
                                  light particle tunneling in metals . . . 779--791
              H. S. Köhler   Microscopic model for heavy-ion
                                  nonrelativistic collisions . . . . . . . 793--799
                 Jan Linderberg   An algorithm for $R$ matrix calculations
                                  for atom--diatom reactive scattering . . 801--811
               Roland Lindh and   
             Björn O. Roos   A theoretical study of the diffuseness
                                  of the V ($^1$B$_{1u}$) state of planar
                                  ethylene . . . . . . . . . . . . . . . . 813--825
                   S. Lundqvist   Nonlocal and nonlinear electromagnetic
                                  effects at surfaces  . . . . . . . . . . 827--838
       Per-Olov Löwdin and   
                    Bengt Nagel   Some remarks on the perturbation and
                                  variation--perturbation calculations of
                                  the free energy for quantum systems  . . 839--850
       Lennart Sjögren and   
             Alf Sjölander   Some applications of the mode--mode
                                  coupling approach  . . . . . . . . . . . 851--867
             A. N. Tripathi and   
       Vedene H. Smith, Jr. and   
                Ajit J. Thakkar   Scattering of fast electrons and X-rays
                                  from molecules: CH$_4$ and C$_2$H$_2$    869--885
                 H. Wilhelmsson   Self-formation and evolution of
                                  singletons . . . . . . . . . . . . . . . 887--893
          M. Bräuchler and   
                  S. Lunell and   
                I. Olovsson and   
                     W. Weyrich   Hydrogen bonding in potassium hydrogen
                                  carbonate studied by Compton scattering
                                  on single crystals . . . . . . . . . . . 895--917
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 36, Number 1, July, 1989

                      Anonymous   Editorial  . . . . . . . . . . . . . . . 1--3
              Cheng-Da Zhao and   
                   Bin Chen and   
                  Jing-An Huang   Reaction ergodography for the additions
                                  of HLi and its dimer to acetylene  . . . 5--14
                Pan Hui-Yun and   
                    Zhao Zu Sen   On the validity of the mass--velocity
                                  operator in quantum chemistry  . . . . . 15--18
         Alan J. Shusterman and   
        A. Sherwood Johnson and   
                  Corwin Hansch   Correlation of mutagenicity of
                                  1,1-dimethyl-3-(X-phenyl)-triazenes with
                                  molecular orbital energies and
                                  hydrophobicity . . . . . . . . . . . . . 19--33
                C. R. Sarma and   
                  J. Paldus and   
                   Y. Öhrn   Spin adaptation of antisymmetrized
                                  geminal product wave functions . . . . . 35--48
                 A. Hidalgo and   
    J. Zúñiga and   
                 A. Bastida and   
                     A. Requena   Perturbative virtual SCF CI treatment
                                  for energy levels of coupled oscillator
                                  systems  . . . . . . . . . . . . . . . . 49--60
Francisco M. Fernández and   
          Eduardo A. Castro and   
                John F. Ogilvie   On the Ricatti equation for eigenvalue
                                  problems . . . . . . . . . . . . . . . . 61--65
                    F. Smet and   
             A. van Groenendael   Sur la théorie des équations de
                                  Hartree--Fock dépendent du temps. V. Étude
                                  d'un mod\`ele sphérique \`a 2 électrons.
                                  Calcul du tenseur d'hyperpolarisabilite
                                  d'ordre 3 (French) [On the quantum
                                  theory of time-dependent Hartree--Fock
                                  equations. V. Study of a 2-electron
                                  spherical model] . . . . . . . . . . . . 67--91
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number 2, August, 1989

       Per-Olov Löwdin and   
             Piotr Froelich and   
                   Manoj Mishra   Some properties of the bivariational
                                  Hartree--Fock scheme for complex
                                  symmetric many-particle operators  . . . 93--103
            M. C. Shivaglal and   
                   Surjit Singh   OH stretching force constant in
                                  associated methanol species and the
                                  cooperativity effect . . . . . . . . . . 105--118
                Bernard Kirtman   Finite chain approximation for linear
                                  and nonlinear polarizabilities of
                                  polydiacetylene and polybutatriene . . . 119--125
                Xiangzhu Li and   
                   Josef Paldus   Explicit representation of
                                  Gel'fand--Tsetlin states in Clifford
                                  algebra unitary group approach . . . . . 127--140
         Satyam Priyadarshy and   
              Sambhu Nath Datta   Transport of excitation energy in a
                                  three-dimensional doped molecular
                                  crystal  . . . . . . . . . . . . . . . . 141--155
     \vSt\vepán Pick and   
 Mojmír Tomá\vsek   On surface states of transition metal
                                  carbides, nitrides, and oxides: (001),
                                  (011), and (111) surfaces  . . . . . . . 157--167
                M. Rérat   Electric field variant ket for the
                                  calculation of dynamic polarizabilities.
                                  Application to H$_2$O and N$_2$  . . . . 169--178
              G. D. Billing and   
                J. T. Muckerman   A classical path approach to reactive
                                  scattering . . . . . . . . . . . . . . . 179--186
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number 3, September, 1989

                 Joshua Jortner   Organizer's preface to the proceedings
                                  of the sixth international congress on
                                  quantum chemistry  . . . . . . . . . . . 187--188
                      Anonymous   Editor's preface . . . . . . . . . . . . 189--190
           Per-Olov Löwdin   On the present situation of quantum
                                  chemistry: Chairman's introductory
                                  remarks at the 6th ICQC  . . . . . . . . 191--199
               Zhang Qianer and   
                    Li Xiangzhu   Improved treatment for matrix elements
                                  of spin-dependent operators  . . . . . . 201--211
                Kazuhiro Ishida   Charge density by the use of the
                                  Hiller--Sucher--Feinberg identity.
                                  Perturbative corrections and
                                  configuration interaction effects  . . . 213--223
                   I. Mayer and   
            P. R. Surján   Improved intermolecular SCF theory and
                                  the BSSE problem . . . . . . . . . . . . 225--240
         A. Largo-Cabrerizo and   
                   J. R. Flores   A theoretical study of protonation of
                                  triatomic silicon--carbon compounds  . . 241--253
                S. P. Karna and   
                   F. Grein and   
                  B. Engels and   
              S. D. Peyerimhoff   The hyperfine coupling constants of
                                  $^{19}$F: An ab initio MRD-CI basis set
                                  study  . . . . . . . . . . . . . . . . . 255--263
                S. P. Karna and   
                       F. Grein   Ab initio MO calculations of hyperfine
                                  coupling constants. A basis set study
                                  for $^{19}$F, $^{35}$Cl, $^{19}$F, and
                                  $^{35}$Cl  . . . . . . . . . . . . . . . 265--275
   I. Tamássy-Lentei and   
Á. Derecskei-Kovács   Pseudopotential investigation of some
                                  alkali metal molecules . . . . . . . . . 277--285
                   P. Hobza and   
                      Z. Havlas   An empirical potential for interactions
                                  of large molecules: Application to
                                  binding of dipeptides to DNA . . . . . . 287--298
             Jiin-Yun Liang and   
            William N. Lipscomb   Theoretical study of carbonic
                                  anhydrase-catalyzed hydration of CO$_2$:
                                  a brief review . . . . . . . . . . . . . 299--312
              Michael Sabio and   
                     Sid Topiol   Computational chemical studies of chiral
                                  stationary-phase models: The nature of
                                  the Pi interaction in complexes of
                                  methyl $N$-(2-naphthyl) alaninate with
                                  $N$-(3,5-dinitrobenzoyl)leucine
                                  n-propylamide  . . . . . . . . . . . . . 313--317
                  P. Misiak and   
                   H. Chojnacki   Proton transfer and solitonic
                                  excitations in model one-dimensional
                                  hydrogen-bonded systems  . . . . . . . . 319--323
           Akiva Novoselsky and   
              Jacob Katriel and   
        Michel Valli\`egres and   
              Jin-Quan Chen and   
                 Robert Gilmore   Shell model calculations: An efficient
                                  new algorithm  . . . . . . . . . . . . . 325--339
              J. G. Fripiat and   
                J. Delhalle and   
         J. M. André and   
                   J. L. Calais   Potentials of an alternative scheme for
                                  ab initio polymer band structure
                                  calculations. Illustration on the chain
                                  of hydrogen atoms  . . . . . . . . . . . 341--351
            Szczepan Roszak and   
        Phillip B. Keegstra and   
          Douglas W. O'neal and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Ab-Initio MRD-CI calculations for
                                  breaking a chemical bond in a molecule
                                  in a crystal or other solid environment.
                                  II. H$_3$C---NO$_2$ decomposition of
                                  nitromethane in a nitromethane crystal
                                  with voids . . . . . . . . . . . . . . . 353--368
         J. Campos-Martinez and   
          G. Delgado-Barrio and   
              P. Villarreal and   
                 S. Miret-Artes   A quantal approximation to the study of
                                  the collisional resonances in the
                                  NA--N$_2$ system . . . . . . . . . . . . 369--377
              Shiliang Ding and   
                 Xizhang Yi and   
                   Conghao Deng   Lie algebraic approach to the scattering
                                  system H$_e$ + H$_2$ . . . . . . . . . . 379--389
                 S. G. Christov   The stochastic theory and its relations
                                  to the general reaction rate theory  . . 391--415
              Giancarlo Marconi   Quantum mechanical calculations on
                                  vibronic activity in the MCD spectra of
                                  carbonyl compounds . . . . . . . . . . . 417--425
                      Anonymous   Announcement . . . . . . . . . . . . . . 427--427
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number 4, October, 1989

              Piotr Piecuch and   
                   Josef Paldus   Orthogonally spin-adapted
                                  coupled-cluster equations involving
                                  singly and doubly excited clusters.
                                  Comparison of different procedures for
                                  spin-adaptation  . . . . . . . . . . . . 429--453
       Candelaria Goycoolea and   
           Mauricio Barrera and   
               Fernando Zuloaga   Self-interaction-corrected
                                  electronegativities and hardness for
                                  atoms  . . . . . . . . . . . . . . . . . 455--472
                 Andrey Volosov   Role of doubly excited states in
                                  calculations of optical activity . . . . 473--486
             János Pipek   Localization measure and maximum
                                  delocalization in molecular systems  . . 487--501
                  J. Wasilewski   Graphical techniques in the
                                  configuration interaction approach based
                                  on pure Slater determinants  . . . . . . 503--524
                G. Piccitto and   
                   R. Pucci and   
                N. H. March and   
                      A. Grassi   Electron--Electron interaction energy in
                                  homonuclear diatomic molecules . . . . . 525--531
                   Jan Geertsen   Book Review: \booktitleQuantum
                                  description of high-resolution NMR in
                                  liquids. By Maurice Goldman, Clarendon
                                  Press, Oxford, 1988  . . . . . . . . . . 533--533
                      Anonymous   Announcement . . . . . . . . . . . . . . 535--535
                      Anonymous   Announcement . . . . . . . . . . . . . . 537--537
                      Anonymous   Announcement . . . . . . . . . . . . . . 541--541
                 Andrey Volosov   Erratum  . . . . . . . . . . . . . . . . 543--543
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number 5, November, 1989

              Oktay Sinano\uglu   Are oxygen rings (O$_n$) and their
                                  negative ions (O) unstable?  . . . . . . 545--552
                 L. Andrade and   
              M. Sánchez   Surface states in deformed and perturbed
                                  diatomic crystals  . . . . . . . . . . . 553--561
               John P. LaFemina   Ultraviolet photoelectron and absorption
                                  spectra of substituted phenols . . . . . 563--573
                David L. Finkel   Fractal displays of genomic DNA. I. Eco
                                  RI fractal lattice of buffalo rat  . . . 575--586
                Y. Nakamura and   
                      S. Lunell   Ab initio SCF study of the interaction
                                  between L-serine phosphate and ammonia   587--598
                Xiangzhu Li and   
                   Qianer Zhang   Bonded tableau unitary group approach to
                                  the many-electron correlation problem    599--632
      A. García-Vela and   
              P. Villarreal and   
              G. Delgado-Barrio   Quantal approach to study the structure
                                  of triatomic I$_2$\dottedbondX (X = He,
                                  Ne) VDW clusters . . . . . . . . . . . . 633--646
                R. Lefebvre and   
                  O. Atabek and   
                M. Garcia-Sucre   Application of box quantization to the
                                  determination of the dissociation rates
                                  of a system of two coupled Morse
                                  oscillators  . . . . . . . . . . . . . . 647--657
              Chengzheng Hu and   
           Hendrik J. Monkhorst   Symmetric and symmetry-broken
                                  Hartree--Fock solutions of
                                  one-dimensional models . . . . . . . . . 659--667
                   Ruben Pauncz   New derivation of the Sasaki--Ohno
                                  formula of the Sanibel coefficients  . . 669--670
                      Anonymous   Announcement . . . . . . . . . . . . . . 671--672
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number 6, December, 1989

          Douglas W. O'neal and   
                    Jack Simons   Application of Cholesky-like matrix
                                  decomposition methods to the evaluation
                                  of atomic orbital integrals and integral
                                  derivatives  . . . . . . . . . . . . . . 673--688
                Xuejun Feng and   
                Jens Peder Dahl   Electron correlation forms in the LiH
                                  molecule --- Fermi correlation . . . . . 689--704
                L. Meissner and   
                   K. Jankowski   Size-extensivity in multireference
                                  many-body perturbation theories: a
                                  direct comparison between
                                  single-reference and multireference
                                  perturbation theories in the
                                  nondegenerate case . . . . . . . . . . . 705--726
                   Roman Bo\vca   Inclusion of relativistic effects into
                                  ZDO methods. V. Effect of core and
                                  polarization functions in bonding of
                                  first-group elements . . . . . . . . . . 727--739
            P. M. Kozlowski and   
                    N. H. March   Approximate density--external potential
                                  relation and the Pauli potential for
                                  systems with Coulombic interaction . . . 741--748
                M. Berrondo and   
            S. W. Eggleston and   
                   E. G. Larson   The effect of penetration on the
                                  multipole and multistreak expansions of
                                  molecular electrostatic potentials . . . 749--764
                 Tian Anmin and   
                Liu Ruifeng and   
                  Sun Zemin and   
               Zhou Xuefeng and   
                     Yan Guosen   Variational calculations of vibrational
                                  and vibration-rotational properties of
                                  ozone  . . . . . . . . . . . . . . . . . 765--771
          Thomas R. Cundari and   
               Russell S. Drago   Ru--oxo catalyzed epoxidations and the
                                  Woodward--Hoffmann rules . . . . . . . . 773--790
                      Anonymous   Announcement . . . . . . . . . . . . . . 791--791
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 36, Number S16, April 1--8, 1989

             George R. Pack and   
                 Linda Wong and   
                      Gene Lamm   Model systems for DNA and its
                                  environment: Suitability and accuracy in
                                  theoretical calculations . . . . . . . . 1--15
               Goutam Gupta and   
             Kimiko Umemoto and   
             Mukti H. Sarma and   
             Ramaswamy H. Sarma   DNA bending in solution: NMR studies on
                                  the structural roles of A/T tracts and
                                  the sequences at the junction  . . . . . 17--33
                C. K. Foley and   
             L. G. Pedersen and   
               T. A. Darden and   
                 M. W. Anderson   Molecular mechanics studies of
                                  sequence-specific repair of DNA
                                  alkylated by EMS in the laci gene of \em
                                  Escherichia coli . . . . . . . . . . . . 35--44
                    J. Tang and   
                   J. R. Norris   Phase refinement from a partially known
                                  structure using linear prediction
                                  filtering  . . . . . . . . . . . . . . . 45--55
         Joseph J. Mcdonald and   
                    Robert Rein   Molecular modeling of calmodulin: A
                                  comparison with crystallographic data    57--72
       Nigel G. J. Richards and   
                 Sarah L. Price   The representation of molecular
                                  electrostatics using interactive
                                  graphics . . . . . . . . . . . . . . . . 73--85
Gábor Náray-SzabÓ   Electrostatics in computer-aided drug
                                  design . . . . . . . . . . . . . . . . . 87--99
       Janardan Singh Yadav and   
            Mark Hermsmeier and   
                    Tamara Gund   Comparison between ab initio and
                                  semiempirical net atomic charges of some
                                  nicotinic acetylcholine receptor
                                  agonists . . . . . . . . . . . . . . . . 101--117
             W. A. Sokalski and   
             K. Maruszewski and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Library of cumulative atomic multipole
                                  moments: II. Neutral and charged amino
                                  acids  . . . . . . . . . . . . . . . . . 119--164
                  James W. King   A $Z$-weighted information content index 165--170
                   H. Broch and   
                   R. Viani and   
                  H. Grassi and   
                   D. Vasilescu   Quantum molecular study of the $Z$
                                  access for the phosphodiester linkage in
                                  nucleic acids  . . . . . . . . . . . . . 171--184
                Anders Broo and   
                   Sven Larsson   Calculation of electron transfer rates
                                  in proteins  . . . . . . . . . . . . . . 185--198
              Gilda H. Loew and   
            Jack R. Collins and   
                   Frank U. Axe   Theoretical investigation of a proposed
                                  [HIS 175-ASP 235-TRP 191] proton
                                  transfer system in cytochrome c
                                  peroxidase . . . . . . . . . . . . . . . 199--209
             Steve Scheiner and   
              Rongshun Wang and   
                       Lan Wang   Perturbations of proton transfer
                                  potentials caused by polar molecules . . 211--217
                  Colin Thomson   Theoretical studies of some problems in
                                  chemical carcinogenesis  . . . . . . . . 219--234
               Chi-Hao Luan and   
               John Jaggard and   
             R. Dean Harris and   
                    Dan W. Urry   On the source of entropic elastomeric
                                  force in polypeptides and proteins:
                                  Backbone configurational vs. side-chain
                                  solvational entropy  . . . . . . . . . . 235--244
            Henrik Konschin and   
               Henrik Tylli and   
              Jukka Gynther and   
                  Juha Rouvinen   The molecular structure and
                                  conformational characteristics of some
                                  specific benzodiazepine receptor
                                  ligands: a molecular orbital study of
                                  C3-substituted betacarboline derivatives 245--259
               H. O. Villar and   
                     G. H. Loew   Molecular modulators of benzodiazepine
                                  receptor ligand binding  . . . . . . . . 261--271
         A. Yliniemelä and   
                 J. Gynther and   
                H. Konschin and   
                   H. Tylli and   
                    J. Rouvinen   High-affinity benzodiazepine receptor
                                  ligands among benzodiazepines and
                                  betacarbolines with different intrinsic
                                  activity . . . . . . . . . . . . . . . . 273--280
             Leonardo Pardo and   
      Aleksander P. Mazurek and   
                Roman Osman and   
                Harel Weinstein   Theoretical studies of the activation
                                  mechanism of histamine H$_2$-receptors:
                                  Dimaprit and the receptor model  . . . . 281--290
                   Emil Pop and   
         Marcus E. Brewster and   
             Nicholas Bodor and   
                 J. J. Kaminski   Theoretical aspects of cephalosporin
                                  isomerism  . . . . . . . . . . . . . . . 291--300
                S. G. Jacchieri   Cooperative binding of transition states
                                  in enzymatic catalysis . . . . . . . . . 301--309
         Teresa Head-Gordon and   
         Martin Head-Gordon and   
          Michael J. Frisch and   
         Charles Brooks III and   
                     John Pople   A theoretical study of alanine dipeptide
                                  and analogs  . . . . . . . . . . . . . . 311--322
              Stuart Carter and   
            Sonja Nikoli\'c and   
             Nenad Trinajsti\'c   A novel algorithm for QSAR . . . . . . . 323--330
                 L. Klasinc and   
              S. P. Mcglynn and   
       L. J. Pa\vsa-Toli\'c and   
                     B. Kova\vc   Photoelectron spectroscopy of
                                  biologically active molecules. 17.
                                  Unsaturated steroids . . . . . . . . . . 331--341
                M. Berrondo and   
                   E. G. Larson   Letter to the editor . . . . . . . . . . 343--344
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . v--v
                      Anonymous   Masthead . . . . . . . . . . . . . . . . ii--ii

International Journal of Quantum Chemistry
Volume 36, Number S23, April 1--8, 1989

Sòren Berg Padkjér and   
                 Jan Linderberg   Electronic Hamiltonians for collision
                                  theory . . . . . . . . . . . . . . . . . 1--15
         Vladimir Z. Kresin and   
         William A. Lester, Jr.   Nonadiabatic Hamiltonian for
                                  electronic--vibrational coupling . . . . 17--26
José Récamier and   
                Manuel Berrondo   VT energy transfer in molecular
                                  collisions: An algebraic approach  . . . 27--29
                 E. Deumens and   
                   Y. Öhrn   General harmonic approximation for
                                  time-dependent molecular dynamics  . . . 31--43
                Chin-Hui Yu and   
            Donald J. Kouri and   
               Meishan Zhao and   
          Donald G. Truhlar and   
              David W. Schwenke   Generalized Newton variational principle
                                  --- ${\cal L}^2$ amplitude density
                                  treatment of the 3-dimensional quantal
                                  reaction F $+$ H$_2$ $\rightarrow$
                                  HF(v$_f$) $+$ H: Comparison of reaction
                                  probabilities and state-to-state
                                  collisional delay times for zero and
                                  nonzero total angular momentum . . . . . 45--58
                      D. Schuch   Connections between Newton- and
                                  Schrödinger-type equations in the
                                  description of reversible and
                                  irreversible dynamics  . . . . . . . . . 59--72
                 J. D. Doll and   
             Thomas L. Beck and   
               David L. Freeman   Classical Monte Carlo dynamics: A
                                  simulated annealing approach to the
                                  construction of double-ended classical
                                  trajectories . . . . . . . . . . . . . . 73--78
     M. García-Sucre and   
                    V. Castells   The effect of nuclear motion on Berlin
                                  surfaces of a diatomic fragment in a
                                  polyatomic molecule  . . . . . . . . . . 79--88
             Zhengming Wang and   
                  Peter Winkler   Analytic solution to the resonance
                                  problem of screened Coulomb potentials   89--94
     Charles A. Weatherford and   
               Gregory Odom and   
                     Roy Tucker   A study of pseudoresonances in the
                                  application of the Schwinger variational
                                  principle to electron scattering from
                                  atomic hydrogen  . . . . . . . . . . . . 95--101
           Zeki C. Kuruoglu and   
                 David A. Micha   Calculation of resonances in the H $+$
                                  H$_2$ reaction using the Faddeev--AGS
                                  method . . . . . . . . . . . . . . . . . 103--114
                  Qiyan Sun and   
                 Joel M. Bowman   Diatom-diatom reactive scattering in
                                  hypercylindrical coordinates . . . . . . 115--126
          J. J. Soares Neto and   
Sòren B. Padkjér and   
                 Jan Linderberg   Hyperspherical coordinates in the study
                                  of rovibrational levels of H$^+_3$ and
                                  its isotopomers  . . . . . . . . . . . . 127--136
           Hiroyasu Koizumi and   
               George C. Schatz   Transition state resonances in collinear
                                  O($^3$P) $+$ HCl $\rightarrow$ OH $+$ Cl 137--145
         E. J. Brändas and   
C. A. Chatzidimitriou-Dreismann   Some aspects on ionic conductance and
                                  proton transfer reactions in aqueous
                                  solutions  . . . . . . . . . . . . . . . 147--151
C. A. Chatzidimitriou-Dreismann   Proposed experiments for the detection
                                  of coherent--dissipative structures
                                  around H$^+$ ions in aqueous solutions   153--158
                 John Avery and   
                 Frank Antonsen   A new approach to the quantum mechanics
                                  of atoms and small molecules . . . . . . 159--168
            S. A. Alexander and   
                 R. L. Coldwell   Constructing a nuclear wavefunction with
                                  splines  . . . . . . . . . . . . . . . . 169--181
                L. Sandoval and   
                   A. Palma and   
                 F. Rivas-Silva   Operator algebra and recurrence
                                  relations for the Franck--Condon factors 183--186
                  John E. Bloor   Ab initio calculation of harmonic
                                  vibrational frequencies and intensities
                                  of molecules containing atoms of the
                                  third period of the periodic table. I.
                                  hydrogen sulfide and sulfur dioxide  . . 187--197
             Timothy J. Lee and   
                Peter R. Taylor   A diagnostic for determining the quality
                                  of single-reference electron correlation
                                  methods  . . . . . . . . . . . . . . . . 199--207
          Yasuyuki Ishikawa and   
     I. L. Aponte-Avellanet and   
                S. A. Alexander   Numerical orbital calculations using
                                  nonuniform grids . . . . . . . . . . . . 209--215
                  C. J. Umrigar   Two aspects of quantum Monte Carlo:
                                  Determination of accurate wavefunctions
                                  and determination of potential energy
                                  surfaces of molecules  . . . . . . . . . 217--230
               John D. Head and   
                 Susil J. Silva   A guide to two-electron integral
                                  approximations through semiorthogonal
                                  basis sets . . . . . . . . . . . . . . . 231--244
            Ajit J. Thakkar and   
               Ward A. Pedersen   Maclaurin expansions of the electron
                                  momentum densities of linear molecules   245--253
                  J. Cioslowski   Density driven self-consistent field
                                  method. II. Construction of all
                                  one-particle wavefunctions that are
                                  orthonormal and sum up to a given
                                  density  . . . . . . . . . . . . . . . . 255--262
                 E. Ley-Koo and   
                Carlos F. Bunge   Use of truncated Taylor series for
                                  $r^{-1}_{12}$ in electronic structure
                                  calculations . . . . . . . . . . . . . . 263--268
           Peter M. W. Gill and   
         Martin Head-Gordon and   
                  John A. Pople   An efficient algorithm for the
                                  generation of two-electron repulsion
                                  integrals over Gaussian basis functions  269--280
                   I. Mayer and   
        P. R. Surján and   
         Á. VibÓk   BSSE-free SCF methods for intermolecular
                                  interactions . . . . . . . . . . . . . . 281--290
         Martin Head-Gordon and   
              John A. Pople and   
              Michael J. Frisch   Quadratically convergent simultaneous
                                  optimization of wavefunction and
                                  geometry . . . . . . . . . . . . . . . . 291--303
          Gustavo A. Arteca and   
                  Paul G. Mezey   Two approaches to the concept of
                                  chemical species: Relations between
                                  potential energy and molecular shape . . 305--320
                    J. V. Ortiz   Electron propagator calculations with
                                  nondiagonal partial fourth-order
                                  self-energies and unrestricted
                                  Hartree--Fock reference states . . . . . 321--332
          Donald W. Brenner and   
                C. T. White and   
              Mark L. Elert and   
             Franklin E. Walker   Chemical model for intrinsic detonation
                                  velocities . . . . . . . . . . . . . . . 333--337
               Hideo Sekino and   
              Yasuyuki Ishikawa   Relativistic diagrammatic perturbation
                                  theory calculations on neon atom . . . . 339--344
            Jan Almlöf and   
         Bradley J. Deleeuw and   
            Peter R. Taylor and   
Charles W. Bauschlicher, Jr. and   
                   Per Siegbahn   The dissociation energy of N$_2$ . . . . 345--354
                  G. Campoy and   
                   A. Palma and   
                    L. Sandoval   The inversion barrier in NH$_3$  . . . . 355--361
          Michael J. Frisch and   
              Janet E. Del Bene   The electronic structure and
                                  electrostatics of nitrous oxide  . . . . 363--369
          Janet E. Del Bene and   
              Michael J. Frisch   An ab initio study of the structures and
                                  stabilities of the complexes of the
                                  bases N$_2$O, CO$_2$, and CO with the
                                  acids FH, H$^+$, and Li$^+$  . . . . . . 371--380
           Thomas D. Bouman and   
                 Aage E. Hansen   Linear response calculations of
                                  molecular optical and magnetic
                                  properties using program RPAC: NMR
                                  shielding tensors of pyridine and
                                  n-azines . . . . . . . . . . . . . . . . 381--396
              Kim F. Ferris and   
                     C. B. Duke   Chemical bonding in phosphonitrilic
                                  systems --- comparison of the electronic
                                  structures of (F$_2$PN)$_3$,
                                  (F$_2$PN)$_4$, and
                                  OP(F$_2$)NP(F$_2$)NPF$_3$  . . . . . . . 397--407
                    I. Shim and   
                K. A. Gingerich   The chromium-group IV molecules CrC,
                                  CrSi, and CrGe: An all-electron ab
                                  initio HF--CI study  . . . . . . . . . . 409--419
                  U. Niesar and   
                G. Corongiu and   
                M.-J. Huang and   
                  M. Dupuis and   
                    E. Clementi   Preliminary observations on a new
                                  water--water potential . . . . . . . . . 421--443
          Janet E. Del Bene and   
                 Isaiah Shavitt   Comparison of methods for determining
                                  the correlation contribution to hydrogen
                                  bond energies  . . . . . . . . . . . . . 445--452
             K. Ösapay and   
                  L. Hevesi and   
                    J. Delhalle   A study of the basis set dependence of
                                  the geometry and proton affinity for a
                                  series of vinyl ethers and vinyl
                                  sulfides . . . . . . . . . . . . . . . . 453--463
                L. F. Jones and   
             D. D. Shillady and   
                   A. Duong and   
                     L. B. Kier   A multiconfigurational molecular orbital
                                  study of N-methyl oxatriazole  . . . . . 465--471
            Dale E. Wheeler and   
        Leszek Czuchajowski and   
              W. Daniel Edwards   Theoretical studies of phenol
                                  disubstituted porphyrins . . . . . . . . 473--482
                 L. Padilla and   
               R. Contreras and   
                      A. Aizman   Theoretical study of solvent effects in
                                  the 1,3 rearrangement in the
                                  allyl--fluoride system in polar media    483--488
          Thomas R. Cundari and   
               Russell S. Drago   A molecular orbital investigation of
                                  Ru--oxo-catalyzed alcohol oxidations . . 489--499
               Chen Guangju and   
                 Fang Decai and   
                    Fu Xiaoyuan   Theoretical studies on the cycloaddition
                                  reaction of ethylene and formaldehyde    501--508
                S. Castillo and   
                 E. Poulain and   
                      O. Novaro   A theoretical study of the
                                  photochemistry of methylcopper hydride.
                                  Activation of the carbon-hydrogen bond   509--520
            P. M. Echenique and   
                    I. Nagy and   
                       A. Arnau   Interaction of slow ions with matter . . 521--543
                  James M. Peek   Molecular effects on mean excitation
                                  energies . . . . . . . . . . . . . . . . 545--552
           Vedene H. Smith, Jr.   On a functional relationship between
                                  Compton profiles and stopping powers . . 553--555
            Jens Oddershede and   
                  John R. Sabin   On the orbital implementation of the
                                  kinetic theory of stopping . . . . . . . 557--563
               Hans Bichsel and   
                     T. Hiraoka   Energy spectra and depth-dose curves for
                                  70 MeV protons . . . . . . . . . . . . . 565--574
                  S. T. Cui and   
                  R. E. Johnson   A molecular dynamics study of ejection
                                  of molecules from a vibrationally
                                  excited ``track'' in an amorphous solid  575--582
             Robert C. Morrison   An explicit density matrix functional of
                                  the $(N - 1)$-particle system when the
                                  $N$-particle system is known . . . . . . 583--590
                  P. Csavinszky   A variational density-functional
                                  calculation of the total atomic binding
                                  energy with recently proposed
                                  kinetic-energy and exchange-energy
                                  functionals  . . . . . . . . . . . . . . 591--597
                  Axel D. Becke   Basis-set-free density-functional
                                  quantum chemistry  . . . . . . . . . . . 599--609
                    W. Kohn and   
             E. K. U. Gross and   
                 L. N. Oliveira   Density functional theory for
                                  superconductors  . . . . . . . . . . . . 611--615
                       Mel Levy   Asymptotic coordinate scaling bound for
                                  exchange-correlation energy in
                                  density-functional theory  . . . . . . . 617--619
      János J. Ladik and   
            Peter Saalfrank and   
                Richard F. Wood   Theoretical considerations on high T$_c$
                                  superconductivity  . . . . . . . . . . . 621--630
           D. J. W. Geldart and   
                      M. Rasolt   Effective interactions, structure
                                  factors, and nonlocal correlations in
                                  many-electron systems  . . . . . . . . . 631--639
           Kazuyoshi Tanaka and   
           Masahiro Kobashi and   
                   Tokio Yamabe   Electronic structures and ring currents
                                  in planar carbon microcluster models . . 641--649
                  Fiona Sim and   
                C. R. A. Catlow   Mott--Littleton calculations on defects
                                  in $\alpha$-quartz . . . . . . . . . . . 651--675
       Luisa M. R. Scolfaro and   
                      A. Fazzio   Native defects and transition metal
                                  impurities at interstitial sites in GaAs 677--685
                 E. E. Mola and   
                        L. Blum   The adsorption of incommensurate
                                  monolayers on an hexagonal substrate:
                                  Lead underpotentially deposited on
                                  silver (111) . . . . . . . . . . . . . . 687--692
          E. C. F. Da Silva and   
            L. V. C. Assali and   
                    J. R. Leite   Hydrogen passivation of shallow donors
                                  in silicon . . . . . . . . . . . . . . . 693--699
                 A. T. Lino and   
                J. R. Leite and   
            L. V. C. Assali and   
                 V. M. S. Gomes   Electronic states of Mn$_4$ complex
                                  cluster in silicon . . . . . . . . . . . 701--708
          Gilson A. R. Lima and   
           Adalberto Fazzio and   
                   Ronaldo Mota   Metal-semiconductor transition in cerium
                                  hydrides . . . . . . . . . . . . . . . . 709--716
                  M. J. Lea and   
                    N. H. March   Quantum-mechanical Wigner electron
                                  crystallization with and without
                                  magnetic fields  . . . . . . . . . . . . 717--729
               A. D. Buckingham   Andrew Crowther Hurley: Introductory
                                  remarks  . . . . . . . . . . . . . . . . XXXI--XXXIII
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . IX--X
                      Anonymous   Masthead . . . . . . . . . . . . . . . . i--i