Last update: Wed Nov 8 11:00:37 MST 2023
Volume 2, Number 6, November, 1968Osvaldo Goscinski and Yngve Öhrn Coupling of Equivalent Particles in a Field of Given Symmetry . . . . . . . . 845--856
A. C. Wahl and P. Bertoncini and K. Kaiser and R. Land BISON: a New Instrument for the Experimentalist . . . . . . . . . . . . 499 J. Thompson and M. Povich and B. Musulin Molecular Screening and Spectroscopic Constants . . . . . . . . . . . . . . . 513 D. W. Smith and E. G. Larson and R. C. Morrison On the Interpretative Aspects of Second-Order Reduced Density Matrices 689 P. O. Löwdin and T. K. Lim Calculation of Lower Bounds to Energy Eigenvalues by Reduced Density Matrices and the Representability Problem . . . . 697 J. C. Slater The Self-Consistent Field For Crystals 727 (or 158--??)
Ronald J. White and D. E. Ramaker and David M. Schrader Comment on a perturbation treatment of the ground state of two-electron atoms using the coordinates $r_<$ and r$_>$ . . 1--3 G. G. Hall and J. Hyslop and D. Rees A minimum principle for molecular systems allowing the use of discontinuous wave functions . . . . . . 5--20 M. Nakayama and Y. J. I'Haya A multi-configuration LCAO--MO study for complex unsaturated molecules. I. General theory and its application to the benzene anion . . . . . . . . . . . 21--42 M. Nakayama and Y. J. I'Haya A multi-configuration LCAO--MO study for complex unsaturated molecules. II. Application to the benzene cation . . . 43--55 Yuri A. Kruglyak and I. I. Ukrainsky Study of the electronic structure of alternant radicals by the DODS method 57--72 V. A. Kuprievich and Yuri A. Kruglyak and E. V. Mozdor Full configuration interaction for the benzyl radical . . . . . . . . . . . . . 73--87 T. Vladimiroff Small, simultaneous adjustments of orbital exponents in LCAO--MO--SCF calculations using self-consistent perturbation theory . . . . . . . . . . 89--95 N. G. Mukherjee and R. McWeeny Multi-configuration SCF calculations on LiH . . . . . . . . . . . . . . . . . . 97--107 A. N. Men and V. I. Cherepanov and D. S. Farberov and V. Ja. Mitrofanov and Gr. I. Chufarov Group-theoretical method for determining permitted terms of the electronic states of polyatomic molecules taking account of spin-orbit interaction . . . . . . . 109--119 Anonymous Announcements . . . . . . . . . . . . . 121--121 Anonymous Books received . . . . . . . . . . . . . 123--124 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Göran Karlsson Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods . . . . . . . . . . . . . . . 127--138 P. K. Mukherjee and S. Sengupta and A. Mukherji Self-consistent calculation of excited $^1$P state wave functions of atoms . . 139--147 Reinhart Ahlrichs Die Konvergenz der Brillouin--Wigner Störungsrechnung. (German) [Convergence of the Brillouin--Wigner perturbation calculation] . . . . . . . . . . . . . . 149--172 R. D. Harcourt Valence structures for N$_2$O$_4$. III 173--189 Martin Klessinger Self-consistent group calculations on polyatomic molecules V. Molecules with a double or triple bond . . . . . . . . . 191--202 I. H. Hillier and V. R. Saunders Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion . . . . . 203--215 Peter Lindner Lower bounds for $\epsilon_2$ in the $1/z$-expansion for heliumlike ions . . 217--218 Anonymous Books received . . . . . . . . . . . . . 219--221 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Albert K. Q. Siu and Ernest R. Davidson A study of the ground state wave function of carbon monoxide . . . . . . 223--243 M. T. Marron and N. C. Handy and R. G. Parr and H. J. Silverstone Solution of the Hartree--Fock problem by expansion onto nested bases . . . . . . 245--255 E. Weltin Brackets to the eigenvalues of the Schrödinger equation, part 1. Tridiagonal matrices . . . . . . . . . . . . . . . . 257--270 Rudolf Polák Optimum hybrid orbitals in localized orbitals . . . . . . . . . . . . . . . . 271--287 Göran Karlsson Hartree--Fock MO--LCAO equations with charge-dependent atomic integrals . . . 289--295 B. Levy Molecular MC--SCF calculations . . . . . 297--313 A. Michael Boring Self-consistent spin-polarized energy bands of sodium . . . . . . . . . . . . 315--332 A. P. Jucys and V. J. Stasiukaitis Inter-level differences in iron group atomic systems in the extended method of calculation . . . . . . . . . . . . . . 333--335 T. A. Claxton Ab initio UHF calculations on the vinyl radical . . . . . . . . . . . . . . . . 337--339 A. P. Jucys and A. A. Bandzaitis and J. J. Grudzinskas Theory of Two Shells of Atomic Electrons Using Non-Orthogonal Radial Orbitals . . 341--341 Göran Karlsson Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods . . . . . . . . . . . . . . . 341--342 Hans R. Fankhauser On the Dynamics of Crystals with Molecular Impurity Centers. I. Compatibility Conditions . . . . . . . . 342--345 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Kunal Ghosh and Subirnath Bhattacharyya and Purnendranath Sen Theoretical calculations on $\sigma$-systems, part 1: Ethers and chloro-substituted ethers . . . . . . . 347--353 P. Van Leuven Gaussian overlap approximation in the projected Hartree--Fock method . . . . . 355--363 M. A. Robb and I. G. Csizmadia The generalized separated electron pair model. 1. An application to NH$_3$ . . . 365--387 L. L. Boyle Determination of the non-zero components of property tensors in environments of low symmetry . . . . . . . . . . . . . . 389--395 A. Tallet and M. Garcia-Sucre and Et. R. Lefebvre Le couplage vibronique dans une chaine linéaire de molecules etudié par une méthode auto-cohérente. (French) [Vibronic coupling in a linear chain of molecules studied by a self-consistent field method] . . . . . . . . . . . . . . . . 397--411 L. L. Boyle Fifth-rank molecular polarization tensors . . . . . . . . . . . . . . . . 413--425 Andrzej Witkowski and Marek Zgierski Decoupling conditions for the vibronic equation in dimers . . . . . . . . . . . 427--429 K. E. Banyard and C. C. Baker Molecular formation and electron correlation in HeH$^+$ . . . . . . . . . 431--450 Anonymous Announcements . . . . . . . . . . . . . 451--452 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Peter D. Robinson and Saul T. Epstein On energy bounds derived from the conjugate eigenvalue problem . . . . . . 453--463 R. K. Moitra and P. K. Mukherjee and S. Sengupta A study of dynamic quadrupolar and octupolar excitations and calculations on excited $d$ and $f$ states of atom and ions: He-sequence . . . . . . . . . 465--486 P. F. Franchini and R. Moccia and M. Zandomeneghi Extended group function calculations for H$_2$O, NH$_3$ and CH$_4$ . . . . . . . 487--501 I. H. Hillier and V. R. Saunders A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical . . . . . 503--518 S. R. Singh and V. H. Smith, Jr. Comparison of two perturbation methods 519--527 F. Fratev and R. Janoschek and H. Preuss Wellenmechanische Behandlung der Protonisierung von F- und CH$_3$-monosubstituierten Äthylenen. (German) [Wave-mechanical treatment of the protonation of F- and CH$_3$-monosubstituted ethylene] . . . . 529--532 B. Ford and G. G. Hall and J. C. Packer Molecular modelling with spherical Gaussians . . . . . . . . . . . . . . . 533--539 M. Asgar Ali and Richard J. S. Crossley Transition probability and oscillator strength by perturbation theory: $1s 3p$ $^{1,3}$P -- $1s 3d$ $^{1,3}$D transition in helium isoelectronic sequence . . . . . . . . . . . . . . . . 541--543 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
O. Goscinski and N. Stepanov Successive partitioning technique and Feenberg perturbation theory . . . . . . 545--559 John C. Slater Note on the space part of anti-symmetric wave functions in the many-electron problem . . . . . . . . . . . . . . . . 561--570 E. Brändas and O. Goscinski Critical Point, Singularities, and Extrapolations in the Helium Isoelectronic Sequence . . . . . . . . . 571--578 D. C. Jain A Study of Some Potential Energy Functions For Diatomic Molecules . . . . 579--586 Poul Jòrgensen and Jan Linderberg Time-dependent Hartree--Fock calculations in the Pariser--Parr--Pople model. Applications to aniline, azulene and pyridine . . . . . . . . . . . . . . 587--602 P. Gombás and T. Szondy The theoretical treatment of the Li$_2$-molecule . . . . . . . . . . . . 603--612 C. Laughlin and A. T. Amos A perturbed generalized eigenvalue equation for the helium atom . . . . . . 613--623 L. J. Massa and S. Ehrenson and M. Wolfsberg Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cation . . . . . . . . . . . . 625--630 Anonymous Announcements . . . . . . . . . . . . . 631--631 P. Sutton and P. Bertoncini and G. Das and T. L. Gilbert and Arnold C. Wahl and O. Sinano\uglu Methods for correlating molecules and some optimized valence configuration results on the diatomic molecules Li$_2$, Be$_2$, B$_2$C$_2$, N$_2$, F$_2$; BN, BeO, LiF, HeNe; CO and BF . . 633--635 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ragnar H. Edenman Opening address to the International Symposium . . . . . . . . . . . . . . . 1--2 John C. Slater and John H. Wood Statistical exchange and the total energy of a crystal . . . . . . . . . . 3--34 J. C. Stoddart and A. M. Beattie and N. H. March One-body potentials including electron interactions, and electron densities in crystals . . . . . . . . . . . . . . . . 35--53 R. N. Euwema and D. J. Stukel Relativistic exchange approximation study for He, Ne, Ar, Kr and Xe . . . . 55--75 T. C. Collins and R. N. Euwema and D. J. Stukel and G. G. Wepfer Valence electron density of states of ZnSe obtained from an energy dependent exchange approximation . . . . . . . . . 77--85 Everett G. Larson and Darwin W. Smith A density matrix analysis of Slater's hyper-Hartree--Fock method . . . . . . . 87--94 Charlotte Froese Fischer Configuration interaction in the spin-polarized Hartree--Fock approximation . . . . . . . . . . . . . 95--102 M. J. Jamieson Time-Dependent Hartree--Fock theory for atoms . . . . . . . . . . . . . . . . . 103--115 R. K. Nesbet Electronic pair correlation in atoms and molecules . . . . . . . . . . . . . . . 117--125 Gunnar Sperber Electron correlation in S states of the helium atom . . . . . . . . . . . . . . 127--130 Robert Benesch and Vedene H. Smith, Jr. Natural orbitals in momentum space and correlated radial momentum distributions: I. The $^1$S ground state of Li$^+$ . . . . . . . . . . . . . . . 131--138 Joyce J. Kaufman The building up of molecular correlation energies from the molecular correlation energies of their fragments . . . . . . 139--140 D. J. Klein and R. D. Poshusta and B. R. Junker and F. A. Matsen Computation in the spin-free formulation of the polyelectronic problem . . . . . 141--146 R. D. Poshusta Comment: Discussion on small molecules, session Al . . . . . . . . . . . . . . . 147--147 H. H. Michels and F. E. Harris and J. B. Addison Molecular orbital studies of the stability of CH$^+_5$ and BH$_5$ . . . . 149--151 K. H. Johnson Generalized scattered-wave approach to molecular-orbital theory . . . . . . . . 153--164 Jerry M. Cantril and Herbert A. Pohl Simplified SCF calculations for sigma-bonded systems IV: Hydrogen bonding among second row atoms . . . . . 165--178 Fabienne Maeder and Philippe Millie and Gaston Berthier All-electron calculations of open-shell polyatomic molecules: II. Construction of quasi-localized molecular orbitals in vinyl and formaldiminoxyl radicals . . . 179--186 Philippe Millie and Lionel Praud and Josiane Serre The nature of the ``triple bond'' of 1,2-benzyne . . . . . . . . . . . . . . 187--193 Carl Trindle and Francis S. Collins Energy-based formalism for the mapping analysis of concerted reactions . . . . 195--204 Joyce J. Kaufman Mulliken population analysis in CNDO and INDO LCAO--MO--SCF methods . . . . . . . 205--208 Kenneth S. Wheelock and Hans B. Jonassen and L. C. Cusachs Semi-empirical molecular orbital calculations: The neighbor atom potential term in the effective Hamiltonian . . . . . . . . . . . . . . 209--219 Donald H. Phillips and John C. Schug Unrestricted Hartree--Fock SCF calculations on some hypothetical molecules with triplet ground states . . 221--229 Per-Olov Löwdin Some properties of inner projections . . 231--237 Tery L. Barr Several perturbation theory methods for accurate calculations on complex systems 239--250 P. Lindner and O. Goscinski Generalized polarizabilities and energy expressions . . . . . . . . . . . . . . 251--255 Joseph O. Hirschfelder Primitive exchange perturbation theory, IV . . . . . . . . . . . . . . . . . . . 257--269 Douglas J. Klein Symmetry adapted perturbation theory for interatomic and intermolecular exchange interactions . . . . . . . . . . . . . . 271--283 Erkki Brändas A remark on perturbation theory for intermolecular forces . . . . . . . . . 285--287 O. Tapia and G. Bessis and Et. S. Brato\vz Interactions moleculaires \`a courte portée dans le syst\`eme H$_2$\dottedbondH$_2$: Leur dépendance de l'orientation et de la géométrie interne des deux partenaires. (French) [Short-distance molecular interactions in the H$_2$\dottedbondH$_2$ system: their orientatiion dependence and the internal geometry of the two partners] 289--297 N. C. Dutta and C. M. Dutta and T. P. Das Many-body approach to the properties of interacting atoms: II . . . . . . . . . 299--305 J. Ladik Energy bands in DNA . . . . . . . . . . 307--317 B. Pullman Molecular orbital calculations on the conformation of biomolecules . . . . . . 319--340 Robert Rein Remarks on elementary processes in quantum biology . . . . . . . . . . . . 341--352 Harvey J. Gold Specific enhancement of proton tunneling: A possible factor in enzyme catalysis . . . . . . . . . . . . . . . 353--354 A. J. Coleman Recent results on fermion $N$-representability . . . . . . . . . . 355--358 George S. Handler $2$-matrices from Thomas--Fermi theory 359--361 John E. Harriman A density matrix approach to multiconfiguration calculations . . . . 363--370 Harris J. Silverstone and H. David Todd Analytical evaluation of three-center one-electron integrals of $r^N Y^M_L(\theta,\varphi)$ with Slater-type atomic orbitals . . . . . . . . . . . . 371--383 John Gruninger Radial auxiliary functions for many electron integrals . . . . . . . . . . . 385--389 Joyce J. Kaufman and Ellen Kerman and Walter S. Koski Implications of photoelectron spectroscopic measurements for compounds which produce no parent ion: Contribution to the session on photoelectron spectroscopy . . . . . . . 391--394 C. M. Bowden and H. C. Meyer and P. L. Donoho Theory of the intrinsically strain broadened line shape for magnetic resonance absorption within the non-Kramers doublet of Al$_2$O$_3$:Fe$^{2+}$ . . . . . . . . . 395--406 H. Eugene Stanley and M. Howard Lee Diagrammatic representation of the two-spin correlation function for the generalized Heisenberg model . . . . . . 407--418 John W. D. Connolly The comparison between theoretical and ``experimental'' band structures . . . . 419--424 J. Callaway and H. M. Zhang and T. E. Norwood and J. Langlinais Tight binding calculation of energy bands in nickel . . . . . . . . . . . . 425--429 K.-F. Berggren and P. Lindner A `nearly free electron' model for crystalline MgH$_2$ . . . . . . . . . . 431--436 P. D. Decicco Compton scattering of X-rays from solids in the one-electron model . . . . . . . 437--444 S. G. Davison and M. St\ke\'slicka Relativistic treatment of localized states. A review . . . . . . . . . . . . 445--453 S. G. Davison and M. St\ke\'slicka Present status of Tamm states in surface reconstructed crystals . . . . . . . . . 455--462 Esko Blokker and Stig Flodmark The arbitrary finite group and its irreducible representations . . . . . . 463--472 Aage E. Hansen Alternative time-dependent Hamiltonians by infinitesimal transformations . . . . 473--478 Anonymous Masthead . . . . . . . . . . . . . . . . i--i
J. C. Slater and J. H. Wood Statistical Exchange and the Total Energy of a Crystal . . . . . . . . . . 3 E. G. Larson and D. W. Smith A Density Matrix Analysis of Slater's Hyper-Hartree--Fock Method . . . . . . . 87 R. K. Nesbet Electronic Pair Correlation in Atoms and Molecules . . . . . . . . . . . . . . . 117 P. O. Löwdin Some Properties of Inner Projections . . 231--237 A. J. Coleman Recent Results on Fermion $N$-Representability . . . . . . . . . . 355 J. E. Harriman A Density Matrix Approach to Multiconfiguration Calculations . . . . 363
Osamu Matsuoka Gaussian expansion method for molecular integrals of molecular properties . . . 1--11 J. M. Schurr Time-dependent quantum theory I. An absorber in an intense radiation field 13--34 J. M. Schurr Time-dependent quantum theory II. Absorption of light by dimers: Quantum theory and classical analogy . . . . . . 35--65 J. M. Andre and J. Delhalle and J. G. Fripiat and G. Leroy Computation of LCAO wave functions for ground states of polymers and solids . . 67--84 Lucjan Piela Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule . . . . . . . . 85--99 K. Sundaram and William P. Purcell Theoretical study of a $1 \colon 1$ complex between quinone and hydroquinone 101--110 K. J. Duff A computational form for Löwdin's alpha function . . . . . . . . . . . . . . . . 111--113 Anonymous Announcement . . . . . . . . . . . . . . 115--115 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Keith R. Roby On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method . . . . 119--130 O. Goscinski and E. Brändas Padé Approximants to Physical Properties Via Inner Projections . . . . . . . . . 131--156 Kiyoshi Tanaka and Fukashi Sasaki Configuration interaction study of X-ray and fast electron scattering factors for light atomic systems . . . . . . . . . . 157--175 Gunnar Sperber Analysis of reduced density matrices in the coordinate representation. I. Definitions and basic formulas . . . . . 177--187 Gunnar Sperber Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree--Fock approximation 189--214 F. Weinhold and P. S. C. Wang On a formula of Braun and Rebane for variational bounds to overlap . . . . . 215--220 J. Michael Schurr Time-Dependent quantum theory. IV. Effect of lattice relaxation on the optical spectra . . . . . . . . . . . . 221--234 B. Laskowski and P. Van Leuven Theta-Function overlap approximation applied to the energy of cyclic polyenes 235--238 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. Michael Schurr Time-dependent quantum theory III. Model for vibrational relaxation in crystals 239--263 A. B. Sannigrahi Effect of semi-empirical parameters on the triplet energy levels and triplet--triplet transition in benzene 265--272 Pierre Claverie Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh--Schrödinger perturbation method for the treatment of intermolecular forces . . . . . . . . . . . . . . . . . 273--296 A. A. Cantu and A. Hart-Davis The optimum projection technique in many-electron treatments . . . . . . . . 297--309 R. Gáspár Many-electron problems III scaling of the density distributions and the potential fields . . . . . . . . . . . . 311--317 C. E. Solomon Optimized linear combinations of simple exponentials for atomic systems . . . . 319--333 Hiroshi Tatewaki and Hirosiji Taketa and Fukashi Sasaki On the energy difference between the $^1$P and $^3$P states of the beryllium isoelectronic sequence . . . . . . . . . 335--357 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. \vCi\vzek and J. Paldus Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methods . . . . . . . . . . . . . . . . 359--379 L. L. Boyle and P. S. C. Matthews The isotropic invariants of fifth-rank Cartesian tensors . . . . . . . . . . . 381--386 M. R. Woodward and A. T. Amos and C. Laughlin A perturbed generalized eigenvalue equation for the helium atom. II . . . . 387--394 E. V. Ludeña The electronic correlation problem and loge localization . . . . . . . . . . . 395--409 C. A. Coulson and B. M. Deb On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann--Feynman theorem . . . . . 411--434 J. P. Malrieu High orders corrections to the van der Waals--London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set . . . 435--453 J. P. Malrieu High orders corrections to the van der Waals--London forces. II. Interaction of two molecules with isotropic polarizabilities . . . . . . . . . . . . 455--467 Tai Yup Chang On the Mavroyannis--Stephen relativistic long-range interaction energy term between optically active molecules . . . 469--473 Anonymous Announcements . . . . . . . . . . . . . 475--475 Göran Karlsson and Kenichi Fukui and Tokio Yamabe Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods . . . . . . . . . . . . . . . 477--478 Kenichi Fukui and Tokio Yamabe A note on the theory of interatomic long-range forces . . . . . . . . . . . 478--478 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. D. Harcourt Increased-valence formulae and the bonding of oxygen to haemoglobin . . . . 479--495 G. L. Bendazzoli and F. Bernardi and P. Palmieri Self consistent molecular orbital calculations on polyatomic molecules: Gaussian approximation for two-electron integrals . . . . . . . . . . . . . . . 497--503 David M. Silver Poisson equation for molecular exchange, hybrid and Coulomb electron repulsion integrals . . . . . . . . . . . . . . . 505--512 V. A. Gubanov and L. A. Pereliaeva and A. K. Chirkov and G. N. Yastchenko and R. O. Matevosian Electronic absorption spectra for free hydrazyl radicals, their ionic forms and initial hydrazines . . . . . . . . . . . 513--524 Suheil F. Abdulnur Bounds to second-order perturbation energies (particularly dispersion) for excited states . . . . . . . . . . . . . 525--537 Joseph E. Kouba and Yngve Öhrn Natural orbital iterations for the ground state of nitric oxide . . . . . . 539--548 William J. Meath and Edwin A. Power Angular dependence of the retarded dispersion energy . . . . . . . . . . . 549--556 Jean-Marie André and Georges Leroy All-electrons band structure of Polyene 557--563 Dwight D. Hearn Frequency distribution of radiation emitted from excited atomic systems . . 565--574 Robert S. Umans and Bernard Pullman The mechanism of binding of polycyclic aromatic hydrocarbons to nucleic acids: A theoretical investigation . . . . . . 575--582 Gudmund Lyslo and Kjell Aashamar and John Midtdal A theoretical investigation of the singly excited two-electron atomic states $1s 2s^3$ S and $1s 3s^3$ S . . . 583--598 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. Sureau Origin of the irrational part contained in the angular numerical factors of matrix elements of the Coulomb operator 599--603 M. A. Robb and I. G. Csizmadia The generalized separated electron pair model. II. An application to NH, NH$_3$, NH, NH$^{2-}$ and N$^{3-}$ . . . . . . . 605--635 P. K. Mukherjee and R. K. Moitra and A. Mukherji A self-consistent variation-perturbation theory for open shell atomic systems: Calculation of polarizabilities and shielding factors . . . . . . . . . . . 637--646 P. K. Mukherjee and A. K. Bhattacharya and A. Mukherji Self-consistent calculation of excited $^3$P state wave functions of atoms . . 647--655 D. F. Brailsford and G. G. Hall Symmetry Properties of One- and Two-Electron Molecular Integrals . . . . 657--668 I. G. Kaplan and O. B. Rodimova Ab initio calculation of electronic states of the ions H$_4^+$ and H$_5^+$ 669--682 Walter England Continuous degeneracy and energy-localization of molecular orbitals . . . . . . . . . . . . . . . . 683--697 A. T. Amos A comment on the super-secular-equation in a symmetry adapted basis . . . . . . 699--702 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
John C. Slater Introduction of Professor J. H. Van Vleck, Sanibel Symposium, Monday, January 18, 1971 . . . . . . . . . . . . 1--2 John H. Van Vleck Reminiscences of the first decade of quantum mechanics . . . . . . . . . . . 3--20 Fukashi Sasaki and Yasuyo Horino and Kimio Ohno The effect of removal of ``equivalence'' restrictions on the electronic energies of atoms . . . . . . . . . . . . . . . . 21--33 Robert Benesch and Vedene H. Smith, Jr. Exact and asymptotic X-ray intensity values from 20-parameter Hylleraas-type wave functions. He and He-like ions . . 35--45 V. Sahni and J. B. Krieger Calculation of expectation values correct to second order applied to the ground state of the helium isoelectronic sequence . . . . . . . . . . . . . . . . 47--58 C. M. Dutta and N. C. Dutta Dipole properties of the metastable 2\,$^3$S state of helium . . . . . . . . 59--66 L. J. Kijewski and J. K. Percus Numerical calculations for C$^{2+}$ using reduced density matrices . . . . . 67--69 Kenneth J. Miller Electron scattering off atoms for excitations to valence and Rydberg states . . . . . . . . . . . . . . . . . 71--81 Robert S. Mulliken The lowest excited states of BH . . . . 83--94 Robert S. Mulliken The ground state of BeH . . . . . . . . 95--101 H. P. D. Liu and G. Verhaegen Electronic states of NH and OH$^+$ . . . 103--118 S. Huzinaga and D. Mcwilliams and A. A. Cantu A comment on the V state of ethylene . . 119--121 B. Liu Potential curve for linear symmetric H$_3$ . . . . . . . . . . . . . . . . . 123--131 John R. Sabin A comment concerning S\bondH\bondS type hydrogen bonds . . . . . . . . . . . . . 133--136 Vlasta Bona\vci\'c and Jaroslav Koutecký Convergence difficulties in the Hartree--Fock procedure for the PPP model of alternant hydrocarbons . . . . 137--142 Ralph E. Christoffersen and Lester L. Shipman and Gerald M. Macgiora Transferability of molecular fragments to large molecules . . . . . . . . . . . 143--149 Rodney J. Bartlett and Erkki J. Brändas Geometric sumrule and the reduced partitioning procedure . . . . . . . . . 151--159 Mark Ratner Single particle-hole approximation to two-particle Green function for ethylene 161--163 Friedrich Grein All single excitations in multiconfigurational wave functions . . 165--167 Suheil F. Abdulnur Bounds to excitation energies of H in the presence of long range dispersion forces . . . . . . . . . . . . . . . . . 169--174 J. A. Pople Electronic states and wave functions associated with orbital energy crossing 175--182 Jeremy I. Musher and Jerome M. Schulman On the calculation of Raman intensities 183--190 Frank S. Ham The Jahn--Teller effect . . . . . . . . 191--199 Jesús Ortega-Campos and Isidro Romero-Medina and Evodio Lopez-Rojas and Leonel Torres-Hernández and Harold V. Mcintosh Lattice dynamics with second neighbor interactions . . . . . . . . . . . . . . 201--225 Y. J. I'Haya and M. Nakayama and T. Iwabuchi Static Jahn--Teller distortion in the tri-phenylene mono-negative ion . . . . 227--232 A. Pipano and Joyce J. Kaufman Ab initio calculation of potential energy curves for the ion-molecule reaction O$^+$ $+$ N$_2$ $\rightarrow$ NO$^+$ $+$ N . . . . . . . . . . . . . . 233--234 Joyce J. Kaufman and R. Predney Non-applicability for the Li$^+$H$_2$ ion molecule system of an INDO potential energy surface or of the approximate monopole-transition moment long range force expressions . . . . . . . . . . . 235--258 J. H. Weiner and A. Askar Particle method for the numerical solution of the time-dependent Schrödinger equation . . . . . . . . . . 259--259 G. Robinson and N. H. March and R. C. Perrin Interatomic forces over a wide range of nuclear separations . . . . . . . . . . 261--276 John D. Stettler and Romas A. Shatas Bond stretch in diatomic vibrotors with Fues potential . . . . . . . . . . . . . 277--284 James F. Harrison The calculation of the zero field splitting parameters in carbenes . . . . 285--293 T. J. Menne Phonon contribution to the hyperfine coupling constant . . . . . . . . . . . 295--299 Z. B. Maksi\'c Calculations of J$_{\rm C13-C13}$ and J$_{\rm C13-H1}$ coupling constants in hydrocarbons by the maximum overlap method . . . . . . . . . . . . . . . . . 301--306 Joyce H. Corrington and H. S. Aldrich and C. W. Mccurdy and L. C. Cusachs Dipole moments and orbital energies from ARCANA: A semi-empirical molecular orbital calculation program . . . . . . 307--316 Frank P. Billingsley II and Carl Trindle Optimization of atomic orbital charges by least squares representation of the molecular charge distribution . . . . . 317--327 Carl Trindle and Peter W. Lert Floating spherical Gaussian calculations on systems of protons and electrons . . 329--340 Wilfried Meyer Ionization energies of water from PNO-CI calculations . . . . . . . . . . . . . . 341--348 M.-J. Mantione and B. Pullman A quantum mechanical investigation of the bathochromic shift in visual pigments . . . . . . . . . . . . . . . . 349--360 Y. J. I'Haya and T. Nakamura and Y. Yagi and T. Sano and H. Ito Remark on quantum chemical interpretation of the induced optical activity of DNA-dye complexes . . . . . 361--365 E. A. Halevi Polarization differences between isotopic molecules . . . . . . . . . . . 367--370 T. W. Martin and L. L. Swift, Jr. Discovery and ESR spectra of matrix stabilized hydronium radicals H$_3$O and D$_3$O . . . . . . . . . . . . . . . . . 371--371 C. J. Ballhausen Crystal and ligand field theory . . . . 373--377 Claus E. Schäffer Energy operators as idempotents in the angular overlap model of the ligand field . . . . . . . . . . . . . . . . . 379--390 A. J. H. Wachters and W. C. Nieuwpoort Crystal field splitting and Born repulsion in KNiF$_3$. Contribution to the panel discussion on ligand field theory . . . . . . . . . . . . . . . . . 391--396 W. P. Wolf On the use of parameters in crystal field theory and related calculations 397--401 J. C. Slater Treatment of exchange in atomic, molecular, and solid-state theory . . . 403--409 Ingvar Lindgren A statistical exchange approximation for localized electrons . . . . . . . . . . 411--420 S. R. Singh and V. H. Smith, Jr. Perturbation treatment of the Hartree--Fock--Slater (X$\alpha$) equations for the three-electron ions 421--428 K. H. Johnson and F. C. Smith, Jr. SCF molecular-orbital studies of the sulphate ion by the scattered-wave model 429--441 D. E. Ellis and T. Parameswaran Electronic structure of TiCl$_4$ . . . . 443--449 T. C. Collins and G. G. Wepfer and R. N. Euwema Self-consistent relativistic orthogonalized plane-wave calculation of ZnSe . . . . . . . . . . . . . . . . . . 451--458 A. C. Switendick Metal hydrides --- structure and band structure . . . . . . . . . . . . . . . 459--470 R. N. Euwema Rapid convergence of crystalline energy bands by use of a plane-wave-Gaussian mixed basis set . . . . . . . . . . . . 471--487 D. F. Scofield Aluminum SCOPW energy band dependence upon the local exchange approximation 489--495 D. G. Shankland Fourier transformation by smooth interpolation . . . . . . . . . . . . . 497--500 G. S. Painter Application of the discrete variational method to the electronic structure of LiF . . . . . . . . . . . . . . . . . . 501--513 Dimitrios A. Papaconstantopoulos and David J. Nagel Band structure and Fermi surfaces of ordered intermetallic compounds TiFe, TiCo and TiNi . . . . . . . . . . . . . 515--526 Frank E. Harris and Lalit Kumar and Hendrik J. Monkhorst ``Exact'' Hartree--Fock results for atomic hydrogen crystals . . . . . . . . 527--531 G. M. Stocks Electronic states in some disordered noble metal--transition metal alloys . . 533--541 J. S. Faulkner Electronic states in disordered alloys: Comparison of methods . . . . . . . . . 543--553 N. Bloembergen and W. K. Burns and C. L. Tang Symmetry of non-linear optical susceptibilities in absorbing media and conservation of angular momentum . . . . 555--562 E. W. Prohofsky and R. C. Purdom Simple quantum mechanics and complicated ultrasonic attenuation . . . . . . . . . 563--567 Esko Blokker and Stig Flodmark A computer program for symmetry adaptation of electronic states in crystals . . . . . . . . . . . . . . . . 569--578 L. L. Boyle and P. S. C. Matthews On the nature of axial tensors . . . . . 579--590 Gudmund Borelius Internal pressure in solids . . . . . . 591--591 Alex Hankey and H. Eugene Stanley An alternate formulation of the static scaling hypothesis . . . . . . . . . . . 593--604 Gulzari Malli and K. M. S. Saxena Spin-spin splitting factors for $f^6$ electron configurations . . . . . . . . 605--612 K. M. S. Saxena and Gulzari Malli Spin-spin splitting factors for $f^7$ electron configurations . . . . . . . . 613--618 K. M. S. Saxena and Gulzari Malli Spin-other-orbit and spin-orbit splitting factors for $f^6$ electron configurations . . . . . . . . . . . . . 619--630 K. M. S. Saxena and Gulzari Malli Spin-other-orbit splitting factors for $f^7$ electron configurations . . . . . 631--642 K. Jankowski and Gulzari Malli and J. H. Maysilles Effect of electron correlation on the spin--spin interaction in many-electron atomic systems . . . . . . . . . . . . . 643--652 Mario E. Foglio Concentration dependence of the macroscopic magnetic anisotropy and of the ferrimagnetic line width in the gallium substituted europium iron garnet 653--659 N. L. Huang Liu Magnon dispersion relation in europium iron garnet . . . . . . . . . . . . . . 661--665 D. L. Huber Critical dynamics of the staggered magnetization in uniaxial antiferromagnets . . . . . . . . . . . . 667--671 Charles M. Bowden Dependence of the integrated magnetic resonance absorption on resonance frequency and crystal field perturbations for non-Kramers doublets 673--683 P.-O. Löwdin and O. Goscinski Studies in perturbation theory. XIV. Treatment of constants of motion, degeneracies and symmetry properties by means of multidimensional partitioning 685--705 B. Laskowski and P. Van Leuven Parametrization of the orbital mixing coefficients in the AMO method . . . . . 707--714 E. Weltin Brackets to the eigenvalues of the Schrödinger equation, Part 2. Partial tridiagonalization of bandmatrices . . . 715--719 Frank Weinhold Remarks on the calculation of upper and lower limits to quantum-mechanical properties . . . . . . . . . . . . . . . 721--728 Everett G. Larson and Orville W. Day The particle-hole component of the 2-particle Green function --- its relation to the canonical particle-hole states and its $N$-representability . . 729--744 J. C. Stoddart and N. H. March and D. Wiid Local moments, electron correlation and density functional theory . . . . . . . 745--762 Norman J. Morgenstern Horing Nondegenerate plasma modes in quantizing magnetic field . . . . . . . . . . . . . 763--763 Norman J. Morgenstern Horing and R. W. Danz and M. L. Glasser Coupled longitudinal phonon-plasmon spectrum in quantizing magnetic field 765--769 Bernd T. Matthias Superconductivity in 1970 . . . . . . . 771--772 Edwin K. Gora On formulas in closed form for Van Vleck expansions . . . . . . . . . . . . . . . 773--773 Tien Chi Chen Evaluation techniques for quantum mechanical integrals . . . . . . . . . . 775--775 Jack J. Bulloff Quantum reunification of the sciences 777--786 Per-Olov Löwdin Introduction . . . . . . . . . . . . . . xv--xvi Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Nelson H. F. Beebe and Sten Lunell A Projection Operator Technique for Orbital Basis Variation . . . . . . . . 1149--1155
R. Locqueneux Théorie quantique des phénom\`enes de biréfringence électrique et magnétique des molécules. (French) [Quantum theory of the phenomena of molecular electric and magnetic birefrigence] . . . . . . . . . 1--21 M. V. Basilevsky and M. M. Berenfeld Intermolecular interactions in the region of small overlap . . . . . . . . 23--45 P. C. Mishra and D. K. Rai Variable electronegativity SCF-MO calculations on the electronic structure and spectra of some substituted benzenes I. Monosubstitutions . . . . . . . . . . 47--55 S. C. Mathur and Jai Singh Molecular electronic structure of metal phthalocyanines . . . . . . . . . . . . 57--81 V. I. Cherepanov and A. A. Shchetkov and D. S. Farberov and A. N. Men Group-theoretical methods for determining permitted terms of the electronic states of polyatomic molecules and complexes in MO and HL schemes of calculation. II . . . . . . . 83--91 I. V. Abarenkov On the complete set of functions in the Heitler--London method for two-electron problem . . . . . . . . . . . . . . . . 93--100 Keith R. Roby On the theory of electron correlation in atoms and molecules. II. General cluster expansion theory and the general correlated wave functions method . . . . 101--123 A. T. Amos A change of variable for the perturbation parameter in Rayleigh--Schrödinger perturbation theory 125--130 P. R. Certain and W. Byers Brown Branch point singularities in the energy of the delta-function model of one-electron diatoms . . . . . . . . . . 131--142 S. I. Vetchinkin and V. L. Bachrach The Green's functions of the Schrödinger equation for the simplest systems . . . 143--153 Philippe Millié and Bernard Lévy and Gaston Berthier All electron calculations of open-shell polyatomic molecules. III. Perturbation treatment of the spin polarization in vinyl and methyl radicals . . . . . . . 155--166 R. H. Partridge Bond exciton model of alkenes and diene polymers . . . . . . . . . . . . . . . . 167--179 Robert Benesch On the determination of radial electron--electron distribution functions . . . . . . . . . . . . . . . 181--192 B. Laskowski and P. Van Leuven Theta-function overlap approximation applied to the energy of cyclic polyenes 193--196 Anonymous Announcements . . . . . . . . . . . . . 197--198 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
T. R. Singh and J. F. Bukta and W. J. Meath Long range interaction energies using Gaussian basis sets and a one center method . . . . . . . . . . . . . . . . . 201--209 R. K. Moitra and P. K. Mukherjee Self consistent calculation of dynamic multipole polarizabilities and excited state wave functions of open shell ions: Li sequence . . . . . . . . . . . . . . 211--224 J.-M. F. Gilles and J. Philippot Internal symmetry groups of non-rigid molecules . . . . . . . . . . . . . . . 225--261 A. A. Berlin and G. A. Vinogradov and A. A. Ovchinnikov On the nature of paramagnetism in macromolecules with conjugated C\bondC bonds . . . . . . . . . . . . . . . . . 263--269 K. Razi Naqvi and W. Byers Brown The non-crossing rule in molecular quantum mechanics . . . . . . . . . . . 271--279 A. B. Sannigrahi Some remarks on the core resonance integral as used in the semi-empirical $\pi$-electron calculations . . . . . . 281--287 P. L. Corio On the representations of the rotation group . . . . . . . . . . . . . . . . . 289--296 Teng Ke Lin and Darrell D. Ebbing A separated-electron pair study of the electronic structure of the Li$_2$O molecule . . . . . . . . . . . . . . . . 297--311 L. L. Boyle The group theoretical approach to nuclear quadrupole resonance . . . . . . 313--325 V. A. Kuprievich and O. V. Shramko The MC SCF theory: Method of one-electron Hamiltonian . . . . . . . . 327--336 A. K. Bhattacharya and S. Sengupta and A. Mukherji Coupled Hartree--Fock calculation of the electric dipole hyper-polarizabilities: He sequence . . . . . . . . . . . . . . 337--345 Lydia S. Salmon and Klaus Ruedenberg A quadrupolar expansion for $r_{12}^{-1}$ . . . . . . . . . . . . . 347--352 Lydia S. Salmons and Klaus Ruedenberg An expansion for four-center integrals over Slater-type orbitals . . . . . . . 353--366 M. A. Robb and I. G. Csizmadia The generalized separated electron pair model. III. An application to three localization schemes for CO . . . . . . 367--382 Charles E. Reid A simplified proof of a theorem about group representations . . . . . . . . . 383--386 R. P. Mitra and K. L. Kapoor Effect of methyl and hydroxyl substituents on the $\pi$-electronic spectra and ionization potential of p-benzoquinone . . . . . . . . . . . . . 387--399 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. E. Kari and I. G. Csizmadia Gaussian wave functions for CH$_3$ and NH . . . . . . . . . . . . . . . . . . . 401--406 P. Matzke and O. Chacon and E. Sanhueza and M. Trsic Comparison of several expansions in the calculation of static electric dipole $\pi$ polarizability of conjugated molecules by perturbation theory. The ground and the first excited singlet states . . . . . . . . . . . . . . . . . 407--412 E. Otto Steinborn and Klaus Ruedenberg Molecular one-electron integrals over Slater-type atomic orbitals and irregular solid spherical harmonics . . 413--438 Jack Simons The use of explicitly correlated, partially antisymmetric wave functions in atomic and molecular calculations . . 439--448 W. J. Taylor and R. D. Levine On the validity of Hamilton--Jacobi mechanics in the mean in quantum mechanics . . . . . . . . . . . . . . . 449--453 A. P. Jucys and J. J. Grudzinskas The general scheme of using non-orthogonal radial orbitals in a complex electronic configuration of the atom . . . . . . . . . . . . . . . . . . 455--464 A. P. Jucys and E. P. Na\vsl\.enas and P. S. \vZvirblis The general theory of the extended method of calculation of atomic structures . . . . . . . . . . . . . . . 465--472 I. I. Ukrainsky Electronic structure of long cumulene chains . . . . . . . . . . . . . . . . . 473--489 Jan Almlöf and Olle Mårtensson The valence electron density distribution of hydrogen bonded systems in the iterative extended Hückel approach. III. The pyrrole--pyridine system . . . . . . . . . . . . . . . . . 491--500 A. Riera and W. J. Meath Gaussian representations of charge overlap effects in intermolecular forces 501--508 Walter England One-Center Coulomb, two-center hybrid, and two-center Coulomb integrals over STP functions . . . . . . . . . . . . . 509--518 W. L. Clinton and L. J. Massa The cusp condition: Constraint on the electron density matrix . . . . . . . . 519--523 Enrico Clementi and Anne Routh Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies . . . . . . . 525--539 J. Katriel The spherical limit of H: a symmetry dilemma . . . . . . . . . . . . . . . . 541--548 S. G. Davison and W. K. Tan Two-electron theory of non-interacting surface and impurity states . . . . . . 549--554 M. V. Basilevsky and M. M. Berenfeld SCF perturbation theory and intermolecular interactions . . . . . . 555--574 J. P. Daudey and S. Diner PCILON. Perturbative configuration interaction using localized orbitals and numerical integration. I. Numerical integration techniques for the calculation of Hamiltonian matrix elements between localized orbitals . . 575--591 Walter J. Deal The long-range interaction between two hydrogen atoms . . . . . . . . . . . . . 593--596 Ralph H. Young New proof of the minimum principle for excited states . . . . . . . . . . . . . 596--597 R. L. Hudson Announcement . . . . . . . . . . . . . . 599--599 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hendrik J. Monkhorst and Frank E. Harris Accurate calculation of Fourier transform of two-center Slater orbital products . . . . . . . . . . . . . . . . 601--607 Ramón Carbó Generalized Rayleigh--Schrödinger perturbation theory . . . . . . . . . . 609--611 D. S. Farberov and A. N. Men On the translation between MO and HL descriptions of co-ordination compounds 613--616 Frank P. Billingsley II An economic storage and processing method for two-electron integrals in LCAO--MO calculations . . . . . . . . . 617--623 J.-F. Labarre and C. Leibovici Structure électronique des complexes acide-base de Lewis. I. Structure électronique et conformation moléculaire des molécules F$_3$ P$\cdot$BH$_3$ et F$_2$HP$\cdot$BH$_3$. (French) [Electronic structure of Lewis acid-base complexes. I. Electronic structure and molecular conformation of the molecules F$_3$P$\cdot$BH$_3$ and F$_2$HP$\cdot$BH$_3$] . . . . . . . . . 625--637 P. A. Braun and T. K. Rebane Variational bounds for imaginary frequency polarizability and dispersion interaction constant . . . . . . . . . . 639--646 F. R. Burden An extended Hartree--Fock method using corresponding orbitals: Application to lithium hydride . . . . . . . . . . . . 647--650 Thomas B. Garrett and Daniel Zeroka Theoretical studies of diamagnetic properties of the hydrogen molecule ion. I. Approximate variation-perturbation calculation . . . . . . . . . . . . . . 651--661 Thomas B. Garrett and Daniel Zeroka Theoretical studies of diamagnetic properties of the hydrogen molecule ion II. Effect of varying internuclear separation . . . . . . . . . . . . . . . 663--668 James R. Rabinowitz and Robert Rein Calculation of molecular quadrupole moments and a demonstration of the importance of overlap densities in the theory of polyatomic molecules . . . . . 669--680 Edwin K. Gora On formulas in closed form for Van Vleck expansions . . . . . . . . . . . . . . . 681--700 A. N. Petelin and A. A. Kiselev The Renner effect in four-atomic molecules . . . . . . . . . . . . . . . 701--716 Eleanor W. Tung and William A. Sanders Simple perturbation and perturbation-variation treatments of the $1s \sigma_g$ and $2p \sigma_u$ states of H . . . . . . . . . . . . . . . . . . 717--723 L. L. Boyle The symmetrized powers of group representations . . . . . . . . . . . . 725--746 S. C. Mathur and Jai Singh Molecular orbitals of zinc phthalocyanine . . . . . . . . . . . . . 747--759 G. A. Gallup The $N$-Electron Problem and Matrices Representing the Symmetric Groups . . . 761--778 G. Náray-Szabó Decoupled Hartree--Fock methods. I. Calculations for atoms with orthogonalized orbitals . . . . . . . . 779--785 Anthony J. Duben Examination of the semi-classical theory of circular dichroism . . . . . . . . . 787--791 C. E. Reid Intermediate Hamiltonians for the lithium atom . . . . . . . . . . . . . . 793--795 Gunnar R. Sperber The Computation of Density Matrix Values in Configuration Space . . . . . . . . . 795--797 Anonymous Announcements . . . . . . . . . . . . . 799--799 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Haruo Hosoya Studies on Rydberg orbitals. IV. Basic formulas for the one-electron perturbation calculation of molecular Rydberg excited states . . . . . . . . . 801--817 D. N. Nanda and P. T. Narasimhan Unrestricted Hartree--Fock calculations of spin densities with orthogonalized atomic orbitals: Proton and $^{13}$C hyperfine splittings in some pi hydrocarbon radicals . . . . . . . . . . 819--841 Catalina Arnau and Ramón Carbó and Sigeru Huzinaga Eigenspace manipulation in SCF theory 843--847 I. B. Bersuker and S. S. Budnikov and B. A. Leizerov Quasi-relativistic approximation in the SCF-MO-LCAO method . . . . . . . . . . . 849--858 W. Th. A. M. Van Der Lugt Molecular-orbital calculations on transition metal complexes, charge-transfer spectra and the sequence of metal and ligand orbitals . . . . . . 859--880 Gunnar Sperber Analysis of Reduced Density Matrices in the Coordinate Representation. III. Electron Density and Correlation in the Ground States of H$_2$ and The H$_6$ Ring System Within Some Approximations of the Simple LCAO Type . . . . . . . . 881--898 G. A. Gallup Valence-Bond Calculations and Matrix Elements Between Two Tableau Functions of Non-Orthogonal Orbitals . . . . . . . 899--910 M. R. Woodward A perturbed generalized eigenvalue equation for the hydrogen molecular ion 911--917 L. L. Boyle The electronic states of icosahedral molecules . . . . . . . . . . . . . . . 919--924 Esko Blokker A theory for the construction of the irreducible representations of finite groups . . . . . . . . . . . . . . . . . 925--933 Subirnath Bhattacharyya and Amiyansu Bhaumik Theoretical calculations on $\sigma$-systems. III. Alkyl halides and alkanes . . . . . . . . . . . . . . . . 935--948 M. K. Ali and W. J. Meath A floating one centre perturbation treatment for H-like molecules . . . . . 949--966 M. F. Guest and I. H. Hillier Localized orbital calculations of the bonding in SO, SO$_2$F$^2$, ClO$_3$F and SOCL$_2$ . . . . . . . . . . . . . . . . 967--973 Donald G. Truhlar Vibrational matrix elements of the quadrupole moment functions of H$_2$, N$_2$ and CO . . . . . . . . . . . . . . 975--988 R. A. Sack An alternative formalism for the method of intermediate Hamiltonians . . . . . . 989--999 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
D. Beck and C. Nicolaides and W. Luken and O. Sinano\uglu CI methods for the calculation of hyperfine structures, lifetimes, and molecular potential energy surfaces . . 1--7 D. F. Scofield and N. C. Dutta and C. M. Dutta The correlation energy of atomic fluorine . . . . . . . . . . . . . . . . 9--17 T. E. Walker and Hugh P. Kelly The correlation energy difference between CH and the carbon atom . . . . . 19--24 Jean-Paul Desclaux Relativistic treatment of outer electron orbitals . . . . . . . . . . . . . . . . 25--41 B. Fricke What can one learn with muons about atomic physics? . . . . . . . . . . . . 43--46 John Gruninger and Richard Bailo Hulthén transform functions for the $2s$ orbitals of atoms . . . . . . . . . . . 47--50 Charles W. Scherr A simple non-exponential function for use in atomic and molecular wave functions for use in atomic and molecular wave functions . . . . . . . . 51--58 E. Brändas and O. Goscinski Darboux functions and power series expansions with examples from isoelectronic sequences . . . . . . . . 59--72 L. J. Kijewski Test of the $g$-matrix condition on the two-matrix satisfying the Pauli restriction . . . . . . . . . . . . . . 73--78 Joseph Callaway and John J. Matese Calculational procedure for electron-atom scattering at arbitrary energies . . . . . . . . . . . . . . . . 79--85 George V. Nazaroff A theory of autoionization lifetimes . . 87--102 V. Sahni and J. B. Krieger Results of an analytic calculation for the coherent atomic scattering factor for the ground state of the helium isoelectronic sequence . . . . . . . . . 103--109 Paul Mcguire and David A. Micha Coupled-channel investigation of rotationally and vibrationally inelastic collisions between He and H$_2$ . . . . 111--132 Charles M. Bowden Coherent state representation for fermions . . . . . . . . . . . . . . . . 133--143 Norman M. Witriol Canonical transformations and molecular structure calculations . . . . . . . . . 145--152 S. Sengupta and J. Paldus and J. \vCi\vzek Geminal Localization in the Separated-Pair Model II. Excited States of the $\Phi$-Electronic Model of Benzene . . . . . . . . . . . . . . . . 153--169 Jaroslav Koutecký and Vlasta Bona\vci\'c-Koutecký Direct minimization of the Hartree--Fock energy for alternant open shell molecules in the PPP model . . . . . . . 171--179 Marie M. Heaton and Aaron Pipano and Joyce J. Kaufman Configuration interaction calculations on O$_3$ and O$_3$$^-$ . . . . . . . . . 181--186 Donald D. Shillady and Carl Trindle The shapes of three hypervalent systems of first-row atoms FH$_3$, H$_4$O, and F$_3$H . . . . . . . . . . . . . . . . . 187--200 John W. D. Connolly Calculation of molecular ionization potentials: Comparison of MS X$\alpha$ and ESCA . . . . . . . . . . . . . . . . 201--208 J. Bryan Danese Methane calculations using the multiple-scattering technique with X$\alpha$ exchange . . . . . . . . . . . 209--215 R. W. Harrison and L. C. Cusachs Alternate method of choosing $\alpha$ in Herman--Skillman HFS program . . . . . . 217--219 Louis Chopin Cusachs and Haven Scott Aldrich Invariant atomic orbitals by radial moment analysis of accurate molecular orbitals . . . . . . . . . . . . . . . . 221--229 Joyce J. Kaufman and Robert Predney Extension of INDO formalism to $d$ orbitals and parameters for second-row atoms . . . . . . . . . . . . . . . . . 231--242 K. H. Johnson and U. Wahlgren Determination of the electronic structures of metal complexes by the SCF--X$\alpha$ scattered-wave method . . 243--255 M. B. Robin Experimental study of the Rydberg orbitals of large molecules . . . . . . 257--266 Donald F. Heller and Karl F. Freed Energy dependence of nonradiative decay in polyatomic molecules . . . . . . . . 267--277 Mohyi-Eldin M. Abu-Zeid Solvent dependence of pyrene monomer and excimer fluorescence quenching by heavy atoms . . . . . . . . . . . . . . . . . 279--293 Shlomo Nir and Steve Adams and Robert Rein On polarizability calculations . . . . . 295--300 Peter Lindner and John R. Sabin Electron distribution in a short $A$-type hydrogen bond . . . . . . . . . 301--304 R. L. Flurry, Jr. and D. L. Breen Molecular orbital calculations on biopolymers. III. Conductivity in nucleic-acid base homopolymers . . . . . 305--310 J. Downing and J. Michl Polarization directions of electronic transitions in large conjugated molecules of low symmetry . . . . . . . 311--317 Joyce J. Kaufman and Ellen Kerman Quantum chemical calculations on antipsychotic drugs and narcotic agents 319--335 D. Perahia and B. Pullman and P. Claverie Molecular orbital calculations on the conformation of polypeptides and proteins X. The conformational energy maps of the cysteinyl and methionyl residues . . . . . . . . . . . . . . . . 337--351 James R. Rabinowitz and T. J. Swissler and Robert Rein Towards an interaction theory for large molecules . . . . . . . . . . . . . . . 353--361 P. Lindner and O. Mårtensson Electronic structure of some odorant molecules of the benzaldehyde type . . . 363--366 J. M. Salhany The influence of protons and salts on the reactivity of hemoglobin with oxygen 367--374 Joyce J. Kaufman and Albert A. Manian Topological conformational similarities among antipsychotic drugs, narcotics and biogenic amines: a summary . . . . . . . 375--381 E. W. Grundke and D. Henderson Pair distribution functions for hard-sphere mixtures . . . . . . . . . . 383--385 Sydney G. Davison Energy bands of diatomic crystals in the many-neighbor approximation . . . . . . 387--393 Jerry C. Shaw and J. B. Ketterson and L. R. Windmiller Phase shift inversion of Fermi surface data for some of the transition metals 395--402 Nunzio O. Lipari First principle energy bands and optical properties of insulating crystals . . . 403--410 F. A. Matsen Magnetism and spin-free quantum chemistry . . . . . . . . . . . . . . . 411--417 C. Alton Coulter and Romas A. Shatas A spectral function for an interacting electron-lattice system . . . . . . . . 419--427 Bernd T. Matthias Superconductivity in 1971 . . . . . . . 429--429 Edwin J. Callan Analytic ground state energies of two-electron atoms . . . . . . . . . . . 431--434 J. \vCi\vzek and J. Paldus A direct calculation of the excitation energies of closed-shell systems using the Green function technique . . . . . . 435--438 Nelson H. F. Beebe A note on space spanning . . . . . . . . 439--441 I. Adawi Perturbation expansion of the single-electron density matrix for the impurity problem . . . . . . . . . . . . 443--444 Ilyas Absar Mutually consistent integrals for approximate SCF--LCAO--MO calculations 445--450 J. H. Letcher and I. Absar and J. R. Van Wazer Use of localized orbitals to circumvent convergence difficulties in LCAO--MO--SCF calculations . . . . . . . 451--452 I. Adawi Scattering of waves in one dimension . . 453--454 R. L. Flurry, Jr. Site symmetry in molecular point groups 455--458 T. C. Collins and R. N. Euwema and A. B. Kunz A study of energy-dependent operators which simulate exchange-correlation operators . . . . . . . . . . . . . . . 459--461 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Dirk Stigter and John A. Schellman Electrostatic representations of molecular groups . . . . . . . . . . . . 1--13 G. G. Hall Gauge invariant Gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules . . . . . . 15--25 K. L. Kapoor The site of protonation in amino-substituted pteridines . . . . . . 27--34 Göran Karlsson and Michael C. Zerner Determination of one-centre core integrals from the average energies of atomic configurations . . . . . . . . . 35--49 M. Afzal and A. A. Frost A floating spherical Gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule . . . . . 51--62 G. Cha\lasi\'nski and B. Jeziorski Exact calculation of exchange polarization energy for H ion . . . . . 63--73 M. Elder Use of Molecular Symmetry in SCF Calculations . . . . . . . . . . . . . . 75--85 W. G. Laidlaw Stability conditions for the solutions of the Hartree--Fock equations. VII. Stability of some closed-shell nonalternant systems . . . . . . . . . . 87--108 Francis Marinelli Theorie des orbitals moléculaires: recherche d'une base STO homog\`ene pour les atomes alcalins et leur série isoélectronique. (French) [Molecular orbital theory: search for a homogeneous STO basis for the alkali atoms and their isoelectronic series] . . . . . . . . . 109--125 Hans-Herbert Schmidtke Über die Topologie und Orbitalstruktur Symmetrischer Moleküle. (German) [On the topology and orbital structure of symmetric molecules] . . . . . . . . . . 127--130 A. Norman Jette A convenient method for evaluating two center integrals . . . . . . . . . . . . 131--132 O. Goscinski and E. Brändas and B. Laskowski and P. Van Leuven and W. Th. A. M. Van Der Lugt Padé approximants to physical properties via inner projections . . . . . . . . . 133--134 Anonymous Announcement . . . . . . . . . . . . . . 135--135 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii Per-Olov Löwdin Obituary . . . . . . . . . . . . . . . . i--i
J. F. Gouyet Le champ autocoherent non hermitien. (French) [The non-Hermitian self consistent field] . . . . . . . . . . . 139--153 E. Lombardi and R. Ritter and L. Jansen Effect of many-body interactions on the stability of rare-gas halides . . . . . 155--171 Toshitaka Terasaka and Youko Nedachi Equation for the screened potential . . 173--186 E. L. Mehler Product of group-function expansions for correlated wave functions . . . . . . . 187--193 E. Blaisten-Barojas and M. Allavena An application of Green's functions to the study of the vibration-translation coupling of trapped oscillators in a linear chain . . . . . . . . . . . . . . 195--213 Usha Kumari and N. K. Ray Spin density distributions in some fluorinated radical cations . . . . . . 215--222 G. L. Bendazzoli and M. Dixon and P. Palmieri One-electron properties from approximate LCAO--SCF wave functions . . . . . . . . 223--232 Ante Graovac and Hendrik J. Monkhorst and Tomislav Zivkovic Slater Orbital Molecular Integrals with Numerical Fourier Transform Methods. I. (Coplanar) Multicenter Exchange Integrals over 1s Orbitals . . . . . . . 233--251 M. L. Ellzey, Jr. Sequence-adapted molecular tensors: Algebraic methods and application to crystal field theory . . . . . . . . . . 253--284 W. D. Moseley, Jr. Integrals of quantum chemical interest in bases of Laguerre functions. I. Functions of order $2 l + 2$ . . . . . . 285--300 Pancracio Palting and William A. Sanders Simple test of the utility of modified Hartree--Fock orbitals: The He atom . . 301--307 Clyde Edmiston and Peter Lindner On the dimerization of BH$_3$ and the associated delocalization (resonance) energy . . . . . . . . . . . . . . . . . 309--318 R. G. Carbonell and M. D. Kostin Tunneling phenomena in three-dimensional double-well potentials . . . . . . . . . 319--332 E. Beretta and F. Vetrano A double perturbation theory for molecular complexes . . . . . . . . . . 333--344 B. L. Burrows Bounds for Hartree--Fock perturbation theory . . . . . . . . . . . . . . . . . 345--355 L. Bouscasse and R. Phan-Tan-Luu and E. J. Vincent and Et. J. Metzger Technique d'optimisation de l'énergie SCF en fonction des exposants de Slater. (French) [Optimization technique for the SCF energy as a function of Slater exponents] . . . . . . . . . . . . . . . 357--364 Osamu Matsuoka Molecular integrals of relativistic effects with Gaussian-type orbitals . . 365--381 L. L. Boyle and Z. O\.zgo Icosahedral irreducible tensors and their applications . . . . . . . . . . . 383--404 Syed Sajjad Zaheer Adnan and Sadhan Basu Cotton--Mouton constant of benzene calculated by free electron wave functions . . . . . . . . . . . . . . . 405--406 P. Da R. Andrade and A. Holz Molecular orbital admixture coefficient by Raman scattering . . . . . . . . . . 407--409 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Lydia S. Salmon Convergence of the completely separated bipolar expansion of $r_{12}^{-1}$ . . . 411--424 M. M. Mestechkin Some developments in the spin-extended Hartree--Fock method . . . . . . . . . . 425--457 R. Kari and B. T. Sutcliffe Direct minimization of the energy functional in LCAO--MO calculations . . 459--473 Luis M. Tel and Saul Wolfe and Imre G. Csizmadia A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion . . . . . . . 475--490 A. K. Bhattacharya and P. K. Mukherjee Coupled Hartree--Fock calculation of the uniform field quadrupole polarizabilities and shielding factors of S-state ions . . . . . . . . . . . . 491--499 Jean-Louis Calais and Gunnar Sperber A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion . . . . . . . . . . . . . 501--520 Gunnar Sperber and Jean-Louis Calais A study of the AMO method as applied to the lithium metal. II. The first-order density matrix and the shape of the Fermi surface . . . . . . . . . . . . . 521--536 Gunnar Sperber A study of the AMO method as applied to the lithium metal. III. A method for calculating the total electronic energy of crystals in the LCAO approximation 537--546 S. Suhai and J. Ladik CNDO/2 and MINDO/2 energy band structures of some homopolynucleotides 547--560 D. F. Scofield A note on Löwdin orthogonalization and the square root of a positive self-adjoint matrix . . . . . . . . . . 561--568 G. Náray-Szabó Decoupled Hartree--Fock methods. II. Calculation of the potential curves of diatomic molecules . . . . . . . . . . . 569--581 I. Mayer and J. Ladik and G. Biczó Spin projected extended Hartree--Fock equations . . . . . . . . . . . . . . . 583--608 Tae-Kyu Ha and Chester T. O'Konski Properties of pyridine and pyrazine from ab initio molecular orbital wave functions . . . . . . . . . . . . . . . 609--622 A. Go\l\kebiewski and J. Mrozek Modified Gaussian functions and their use in quantum chemistry. I. Integrals 623--634 Thomas B. Garrett and Daniel Zeroka and Paul McGuire and David A. Micha Errata . . . . . . . . . . . . . . . . . 635--636 Anonymous Announcements . . . . . . . . . . . . . 637--637 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
I. Ts. Lyast and A. Ya. Biktimirov Application of Local Energy Method to the Estimation of the Correlation in Geminals . . . . . . . . . . . . . . . . 641--646 W. A. Seitz and D. J. Klein Computations on Heisenberg Spin Models 647--665 P. Lindner and K-F. Berggren A nearly free electron model for the dihydrides of the Alkaline-Earth metals 667--674 G. F. Majorino and C. Rubino On the accuracy of the many-points local procedures . . . . . . . . . . . . . . . 675--686 Yves G. Smeyers and L. Doreste-Suarez Half-Projected and Projected Hartree--Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems . . . . . . . . . . . . . . . . 687--698 V. R. Saunders and I. H. Hillier A ``Level--Shifting'' method for converging closed shell Hartree--Fock wave functions . . . . . . . . . . . . . 699--705 Earl C. Cook, Jr. and Darrell Ebbing Core model calculation of the electric field gradient: Projection operator formalism with application to NH$_3$ . . 707--715 Pancracio Palting Direct determination of pseudonatural orbitals . . . . . . . . . . . . . . . . 717--723 Albert P. Mortola and Harold Basch and Jules W. Moskowitz An Ab Initio study of the permanganate ion . . . . . . . . . . . . . . . . . . 725--737 B. A. Men and V. L. Cherepanov and A. N. Men Group theoretical methods for determining permitted terms of the electronic states of complexes in crystals. III. The use of plethysm for classification of the permitted terms of impurity complexes in crystal . . . . . 739--743 G. Cha\lasi\'nski and B. Jeziorski Multipole structure of exchange polarization energy for H$_2^+$ Ion . . 745--757 Stephen R. Langhoff and Ernest R. Davidson An Ab Initio calculation of the spin dipole-dipole parameters for methylene 759--777 R. Moccia Time-dependent variational principle . . 779--783 P. Pyykkö and E. Pajanne and Mitio Inokuti Hydrogen-like relativistic corrections for electric and magnetic hyperfine integrals . . . . . . . . . . . . . . . 785--806 Donald G. Truhlar Application of the configuration-interaction method and the random phase approximation to the Ab Initio calculation of electronic excitation energies of H$_2$O . . . . . 807--817 Claro T. Llaguno and Shiv K. Gupta and Stuart M. Rothstein Molecular orbital studies on small molecules using H$_2^+$-type elliptical basis orbitals. Application to H$_2^+$, H$_2$, He$_2^{++}$ and H$_3^+$ . . . . . 819--834 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Robert C. Morrison and Darwin W. Smith and Everett G. Larson Partitioning schemes for the 2-matrix and the pair density . . . . . . . . . . 837--852 Everett G. Larson Representable reference density matrices induced by information theory . . . . . 853--867 Ermanno Gianinetti Optimization of molecular orbitals: Easy parametrizations of little rotations suitable for functional iteration . . . 869--876 Walter J. Deal and Ralph H. Young Long-range dispersion interactions involving excited atoms: The H(1s)--H(2s) interaction . . . . . . . . 877--892 Gian Franco Tantardini and Mario Raimondi and Massimo Simonetta Ab initio valence bond calculations. I. Methylene . . . . . . . . . . . . . . . 893--903 Ulf Wahlgren and Björn Roos and Erik Forslind A MO--SCF study of hydroxyl binding and hydroxyl diffusion in pure and fluorine-containing hydroxyapatite . . . 905--925 Carlos F. Bunge and Annik Bunge Symmetry eigenfunctions suitable for many-electron theories and calculations. I. Mainly atoms . . . . . . . . . . . . 927--944 Marc Benard and André Julg Détermination des orbitales moléculaires par minimisation directe de l'énergie de l'état fondamental et des états excités des molécules. (French) [Determination of molecular orbitals by direct minimization of the ground state and excited state energies of molecules] . . 945--950 J. W. Johnson and R. D. Poshusta Gaussian orbitals optimized for lower bounds of hydrogenic atoms . . . . . . . 951--958 A. Riera and William J. Meath Nondiagonal second order intermolecular forces for interactions involving molecules . . . . . . . . . . . . . . . 959--970 Hiroshi Tatewaki Effect of the exchange integral $K_{2s2p}$ on the $2p$-orbitals of the $^1$P and $^3$P states of the beryllium isoelectronic sequence arising from the configuration $(1s)^2(2s)(2p)$ . . . . . 971--984 L. N. Labzowsky and Yu. E. Lozovik Conjugated molecules in strong magnetic fields . . . . . . . . . . . . . . . . . 985--989 John E. Krizan and Brian F. Lloyd Interactions between molecules in the neighborhood of a long linear molecule 991--998 Stephen R. Langhoff and Stephen T. Elbert and Ernest R. Davidson A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene . . . . . . . 999--1019 A. Go\l\kebiewski and J. Mrozek Modified Cartesian Gaussian functions and their use in quantum chemistry . . . 1021--1028 K. Kapur and K. V. Sane and P. K. Srivastava Some remarks on Linderberg's relation 1029--1031 A. Rosengren and B. Johansson DODS and the electron gas . . . . . . . 1033--1035 Peter Lindner Book Review: \booktitleThe quantum theory of atoms, molecules and photons. Author: John Avery. Published by: McGraw-Hill, London, 1972. Price \pounds $5\cdot50$. No. of pages: 378 . . . . . 1037--1037 O. Goscinski and Y. Öhrn and A. Norman Jette and E. Lombardi and R. Ritter and L. Jansen Errata: Coupling of Equivalent Particles in a Field of Given Symmetry . . . . . . 1039--1043 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
William H. Fink Projection between basis sets: A means of defining the electronic structure of functional subunits . . . . . . . . . . 1045--1050 F. A. Matsen and A. L. Ford Spin-free quantum chemistry. XII. Coarse structure magnetic theory . . . . . . . 1051--1061 F. A. Matsen and J. E. Suger and J. M. Picone Spin-free quantum chemistry. XIII. Spin waves . . . . . . . . . . . . . . . . . 1063--1075 F. A. Matsen and J. G. Cosgrove and J. M. Picone Spin-free quantum chemistry. XIV. The infinite interaction range model for ferromagnetism . . . . . . . . . . . . . 1077--1090 Esko Blokker A theory for the construction of the irreducible representations of finite groups. II . . . . . . . . . . . . . . . 1091--1097 S. Ehrenson and G. D. Harp Importance sampling in local energy calculations on H$_2$ . . . . . . . . . 1099--1116 B. G. Wybourne Lie algebras in quantum chemistry: Symmetrized orbitals . . . . . . . . . . 1117--1137 Carlos E. Soliverez The use of irreducible operators for determining the complete set of linearly independent crystal field parameters . . 1139--1144 Tai-Ichi Shibuya and Oktay Sinano\uglu Spin-free wave functions in many-electron perturbation theory. I. Closed-shell systems . . . . . . . . . . 1145--1158 Tai-Ichi Shibuya and Oktay Sinano\uglu Spin-free wave functions in many-electron perturbation theory. II. Systems with one nonclosed shell . . . . 1159--1174 Donald G. Truhlar Ab initio Hartree--Fock calculations of electronic wave functions for the c\,$^3\Pi_u$ state of H$_2$ . . . . . . 1175--1182 A. B. Sannigrahi and S. Noor Mohammad Selected valence electron split-shell molecular orbital calculations on the diatomic interhalogen molecules . . . . 1183--1192 I. Ròeggen Applications of Padé approximants of type II in partitioning technique . . . . . . 1193--1201 I. G. Kaplan and O. B. Rodimova Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin . . . . . . . . . . . 1203--1220 Jean-Louis Calais Book Review: \booktitleAnwendung der Gruppentheorie in der Quantenmechanik. Authors: M. J. Petraschen and E. D. Trifonow. Published by: Akademie-Verlag, Berlin, 1969. No. of pages: 240 . . . . 1221--1221 Dennis Caldwell Book Review: \booktitleThe Jerusalem Symposia on Quantum Chemistry and Biochemistry. Edited by E. D. Bergmann and B. Pullman. Published by: The Jerusalem Academy of Sciences and Humanities. Jerusalem 1970, 1971, and 1972 . . . . . . . . . . . . . . . . . . 1221--1225 Anonymous Announcements . . . . . . . . . . . . . 1227--1228 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
G. Lonneaus Opening address at the Edward U. Condon symposium . . . . . . . . . . . . . . . 1--1 J. C. Slater Introduction of E. U. Condon, Sanibel Symposium January 22, 1973 . . . . . . . 3--5 E. U. Condon Reminiscences of a life in and out of quantum mechanics . . . . . . . . . . . 7--22 Halis Odabasi Some evidence about the dynamical group ${\rm SO}(4, 2)$ symmetries of the periodic table of elements . . . . . . . 23--33 Brian G. Wybourne The ``gruppen pest'' yesterday, today, and tomorrow . . . . . . . . . . . . . . 35--43 Oktay Sinano\uglu Remarks on dynamical and noncompact groups in physics and chemistry . . . . 45--52 O. Novaro Comment on the group theoretical justification of the aufbau scheme . . . 53--56 Oktay Sinano\uglu Recent CI methods for the calculation of pair correlations and more-electron clusters in ground-state atoms . . . . . 57--63 Oktay Sinano\uglu On the agreement between dipole length and dipole velocity calculated oscillator strengths . . . . . . . . . . 65--67 S. Corvilain and G. Verhaegen K-shell binding energies in C and O . . 69--81 P. S. Bagus and A. J. Freeman and F. Sasaki Correlation and multiplet hole theory of core-electron energy splittings in transition-metal ions . . . . . . . . . 83--92 Y. Yafet and R. E. Watson Configuration interaction and screening in the $s^2 p^4 d$ and $sp^6$ configurations . . . . . . . . . . . . . 93--101 John Gruninger and William Clements and Steven Jaworowicz Effective principal quantum numbers and integral transform functions . . . . . . 103--109 Edwin J. Callan On the energies of two-electron atoms and ions . . . . . . . . . . . . . . . . 111--115 Clarence M. Josefson and Boris Musulin An accurate method for solution of one-electron perturbation equations . . 117--122 Robert G. Parr The scientific contributions of S. F. Boys . . . . . . . . . . . . . . . . . . 123--126 William H. Adams On the solution of the Schrödinger equation for H$_2$ in terms of a wave function least distorted from a product of atomic wave functions . . . . . . . . 127--133 Fun-Min Wu and Charles L. Beckel Theoretical determination of H$_2$ ground-state spectroscopic properties 135--141 Arnold Karo and Morris Krauss and Arnold C. Wahl Recent applications of the multiconfiguration self-consistent field method to polarizabilities, excited states, van der Waals forces, and triatomic surfaces . . . . . . . . . . . 143--159 J. M. Norbeck and G. A. Gallup The first-row hydrides and influences of orbital scaling on formally charged valence bond structures . . . . . . . . 161--168 Ralph E. Christoffersen Ab initio calculations on large molecules using molecular fragments characterization of anthracene and phenanthrene . . . . . . . . . . . . . . 169--179 Y. J. I'Haya and F. Matsukawa Magneto-optical rotation in molecules. V. The Verdet constant for the oxygen molecule . . . . . . . . . . . . . . . . 181--184 Lionel Praud and Bernard Levy and Philippe Millie and Gaston Berthier Ab initio second-order perturbation calculations for excited and ionized states of benzene isomers . . . . . . . 185--191 Giuseppe Del Re Bond properties from a localized MO--LCAO approach . . . . . . . . . . . 193--206 Harry J. T. Preston and Joyce J. Kaufman Ab-initio SCF calculations on pyrrole and pyrazole . . . . . . . . . . . . . . 207--215 Y. Ellinger and J. Serre An application of the nonrigid molecule group theory to a problem of chemical reactivity . . . . . . . . . . . . . . . 217--221 D. E. Ellis and A. Seth Electron states and bonding in titanium sulfide . . . . . . . . . . . . . . . . 223--229 Louis Chopin Cusachs and Haven Scott Aldrich The shape of atomic orbitals . . . . . . 231--237 H. S. Aldrich and J. T. Mague and L. C. Cusachs Conformation and bonding of five- and six-coordinate rhodium complexes from ARCANA . . . . . . . . . . . . . . . . . 239--247 Joyce J. Kaufman and Harry J. T. Preston and Ellen Kerman and L. Chopin Cusachs Comparison for pyrrole and pyrazole of orbital energies and population analyses from ab-initio SCF, CNDO/2, INDO, extended Hückel, and ARCANA calculations 249--260 Peter Lindner and Yngve Öhrn and John R. Sabin A semi-empirical investigation of the electronic structure and stability of the oxycumulenes . . . . . . . . . . . . 261--267 Donald D. Shillady and Carl Trindle Effects of chemical environment on the carbonyl group . . . . . . . . . . . . . 269--278 J. B. Danese and J. W. D. Connolly Non-muffin-tin charge density corrections to multiple-scattering-X$\alpha$-method . . 279--287 Robert A. Rouse Conformational analysis of saturated heterocycles substituted final ozonides 289--294 C. Giessner-Prettre and B. Pullman Molecular orbital calculations of the long-range proton-proton coupling constants in purine and pyrimidine nucleosides . . . . . . . . . . . . . . 295--305 R. W. Harrison and H. J. Lader and L. P. Gary and L. C. Cusachs Semiempirical molecular orbital calculations: The ionization potentials of HgI$_2$, the orbitals of the heavier elements, and the approximation of electron repulsion integrals . . . . . . 307--310 J. Alster Electric dipole moment calculations of polyatomic molecules via iterative extended Hückel wave functions . . . . . 311--318 Sungzong Kang and Moon-Hae Cho Molecular orbital aspects of substituent effects II . . . . . . . . . . . . . . . 319--327 Carl Trindle and Thomas D. Bouman Nuclear spin statistics in fluxional molecules . . . . . . . . . . . . . . . 329--335 Kazuyoshi Sakamoto and Taisen Hayashi and Y. J. I'Haya Core integrals of $2p \pi$-electron evaluated from Heisenberg's equation of motion . . . . . . . . . . . . . . . . . 337--345 K. H. Johnson Recent applications of the SCF--X$\alpha$ scattered-wave method to complex molecules and solids . . . . . . 347--351 Peter Weinberger and Daniel D. Konowalow A study of the ground states of N$_2$, O$_2$, and F$_2$ and their ESCA spectra by the multiple scattering X$\alpha$ method . . . . . . . . . . . . . . . . . 353--367 Joyce J. Kaufman Proposed use of charge--density contour maps from ab initio SCF calculations to calibrate sphere sizes for the MS--X$\alpha$ method . . . . . . . . . . 369--370 R. P. Messmer A calculation of the optical and X-ray photoemission transitions of K$_2$PtCl$_4$ . . . . . . . . . . . . . 371--376 R. A. Bonham and H. F. Wellenstein Measurement of quantities related to the charge and momentum densities of atoms and molecules by use of keV electron scattering . . . . . . . . . . . . . . . 377--394 Lawrence B. Mendelsohn and Frank Biggs and Joseph B. Mann Relativistic Hartree--Fock Compton profiles . . . . . . . . . . . . . . . . 395--407 S. Sheen and R. Marchessault and C. R. Mueller and T. Anderson The practical inversion problem in molecular beam scattering . . . . . . . 409--419 Pierre C. Sabatier Ambiguities in the construction of potentials from phase shifts . . . . . . 421--425 J. Brickmann Variational calculations of eigenstates for intramolecular nuclear motions using nontensor product bases . . . . . . . . 427--436 E. L. Mehler Independent pair-potential correlated wave functions . . . . . . . . . . . . . 437--442 P. W. Langhoff Separation theorem for first-order pair-correlation equations . . . . . . . 443--448 Rodney J. Bartlett and John C. Bellum and Erkki J. Brändas The treatment of correlation effects in second-order properties . . . . . . . . 449--462 Paul Westhaus Cluster expansions of canonically transformed Hamiltonians and effective interactions . . . . . . . . . . . . . . 463--477 William L. Clinton A density-matrix formulation of the Hartree--Fock--Bogoliubov equations for space-dependent superconductivity . . . 479--489 K. D. Jordan Use of Unrestricted Hartree--Fock wave functions in RPA calculations . . . . . 491--504 W. L. Clinton and C. A. Frishberg and L. J. Massa and P. A. Oldfield Methods for obtaining an electron-density matrix from X-ray diffraction data . . . . . . . . . . . . 505--514 Hiroshi Kashiwagi and Fukashi Sasaki A Generalization of the Löwdin Orthogonalization . . . . . . . . . . . 515--520 Yutze Chow and C. J. Liu A unified analysis of some different approaches to spin-wave theory . . . . . 521--525 Michael Schlüter Pseudopotential charge densities of trigonal Se and Te . . . . . . . . . . . 527--532 J. C. Slater Future prospects for the X$_\alpha$ method . . . . . . . . . . . . . . . . . 533--544 G. S. Painter Recent developments for treating non-muffin-tin potentials and charge densities in band structure and cluster calculations . . . . . . . . . . . . . . 545--549 T. C. Collins and A. B. Kunz and J. T. Devreese An excited state of alkali halides . . . 551--557 N. E. Brener Wave-vector- and frequency-dependent dielectric functions in the Hartree--Fock--Slater approximation . . 559--567 P. Stoney and N. H. March Wavenumber dependent orbital diamagnetism of nearly free electrons 569--576 Sidney Golden Time-dependent quantum statistical inequalities . . . . . . . . . . . . . . 577--584 Herbert Jehle A program concerning intermolecular forces and tissue-specific cell contacts 585--596 K. F. Berggren Metal-to-nonmetal transitions in expanded states of sodium . . . . . . . 597--603 A. W. Overhauser Nonlocal properties of exchange and correlation potentials in band-structure calculations . . . . . . . . . . . . . . 605--605 G. T. Surratt and R. N. Euwema and D. L. Wilhite Hartree--Fock lattice constant and bulk modulus of diamond . . . . . . . . . . . 607--611 G. G. Wepfer and R. N. Euwema and G. T. Surratt and D. L. Wilhite Electron momentum distribution in diamond . . . . . . . . . . . . . . . . 613--618 G. C. Fletcher and B. A. Nudel Dependence of transition metal energy bands on Hubbard parameters . . . . . . 619--627 A. Claesson and W. Jones and G. G. Chell and N. H. March Many-electron and many-body force effects in the lattice dynamics of metals and semiconductors . . . . . . . 629--652 Charles P. Enz Lattice dynamics above structural phase transitions . . . . . . . . . . . . . . 653--657 Bernd T. Matthias Superconductivity in 1972 . . . . . . . 659--659 Anonymous Masthead . . . . . . . . . . . . . . . . i--ii
J. P. Daudey and P. Claverie and J. P. Malrieu Perturbative ab initio calculations of intermolecular energies. I. Method . . . 1--15 J. P. Daudey and J. P. Malrieu and Olivia Rojas Perturbative ab initio calculations of intermolecular energies. II. The He\dottedbondHe problem . . . . . . . . 17--28 J. P. Daudey Perturbative ab initio calculations of intermolecular energies. III. The water dimer . . . . . . . . . . . . . . . . . 29--43 M. M. Mestechkin and G. E. Whyman Matrix formulation of the generalized Hartree--Fock methods . . . . . . . . . 45--60 Stephen R. Langhoff and Ernest R. Davidson Configuration interaction calculations on the nitrogen molecule . . . . . . . . 61--72 A. Damommio and M. Synek Accurate analytical self-consistent field wave functions for Tm$^{2+}$ and Tm$^{3+}$ . . . . . . . . . . . . . . . 73--78 S. C. Mathur and Jai Singh More on molecular electronic structure of metal phthalocyanines . . . . . . . . 79--82 Ernest R. Davidson Matrix elements for spin-adapted configurations . . . . . . . . . . . . . 83--89 Daniel Zeroka Variation of the polarizability of the hydrogen molecule ion and the hydrogen molecule with internuclear separation 91--95 A. Gupta and A. K. Bhattacharya and P. K. Mukherjee Coupled Hartree Fock calculation of static dipole polarizabilities and shielding factors of open shell systems 97--105 A. I. Dement'ev and N. F. Stepanov and S. S. Yarovoi Convergence problems in the solution of SCF equations . . . . . . . . . . . . . 107--117 M. K. Ali and William J. Meath Floating one-center perturbation treatments for H-like molecules based on screened hydrogen atom or molecular puff unperturbed problems . . . . . . . . . . 119--136 Delano P. Chong and William R. Scott and Chee P. Yue and Pearl S. C. Wang and Margaret L. Benston and William E. Palke Application of the distinguishable electron method . . . . . . . . . . . . 137--150 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
L. L. Boyle and C. E. Schäuffer Alternative equivalent icosahedral irreducible tensors . . . . . . . . . . 153--161 E. M. Ledovskaya and M. I. Petrashen Symmetry in the Heitler-London method. I. The connection of the molecular point group with its electron permutation group in the Heitler-London method . . . 163--169 E. M. Ledovskaya and M. I. Petrashen Symmetry in the Heitler-London method. II. The determination of the allowed molecular multiplets . . . . . . . . . . 171--177 P. Th. Van Duijnen Molecular integrals over generalized Gaussian basis sets . . . . . . . . . . 179--191 Claude Leibovici Structure de l'ion fluoronium FH et chemin de la protonation du fluorure d'hydrog\`ene. (French) [Structure of the fluoronium ion FH and the protonation path of hydrogen fluoride] 193--200 J. Delhalle On the need of precision in the calculation of the LCAO density matrix of polymers . . . . . . . . . . . . . . 201--208 A. D. Bandrauk Integral transform functions and separable potentials . . . . . . . . . . 209--221 D. J. Klein and A. A. Cantu Symmetry adaptation and the relation between the spin-free and space-spin formulations of electronic structure . . 223--233 D. J. Klein Comments on kets not strongly symmetry adapted . . . . . . . . . . . . . . . . 235--245 Debashis Mukherjee A comparative calculation on excited state energies of some conjugated hydrocarbons . . . . . . . . . . . . . . 247--253 R. J. Boyd and J. Katriel The Coulomb hole in the 2$^3$ S state of the helium isoelectronic sequence . . . 255--261 Patrick Coffey Potential energy integrals in semiempirical MO methods . . . . . . . . 263--266 G. A. Gallup Symmetries of $n$-electron wave functions under various spatial groups 267--291 R. Moccia Static and dynamic first- and second-order properties by variational wave functions . . . . . . . . . . . . . 293--314 Anonymous Announcement . . . . . . . . . . . . . . 315--316 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Felicia A. Corsaro and Françoise R. Solenberger and Hendrik F. Hameka A variational perturbation treatment of the hydrogen molecular ion using the green function method on the united atom 319--333 E. Lombardi and L. Pirola and G. Tarantini and L. Jansen and R. Ritter Validity of the three-center, four-electron model for stability of rare gas halides on the basis of exchange perturbation theory . . . . . . 335--345 E. König and S. Kremer Irreducible tensor operator methods in intermediate-field coupling . . . . . . 347--362 I. Mayer Spin projected EHF method: Calculations for a four-electron model system . . . . 363--372 Rosa Caballol and Ramóan Gallifa and Josep M. Riera and Ramóan Carbóa Generalized Open Shell SCF Theory . . . 373--394 Juhani Von Boehm and Peter Krusius The self-consistent symmetrized OPW method with an application to crystalline selenium . . . . . . . . . . 395--422 Ramóan Carbóa Eigenspace manipulation in SCF theory: General formalism . . . . . . . . . . . 423--426 A. I. Kiss and A. Martin Molecules-in-molecules calculations with fixed resonance integrals . . . . . . . 427--433 Herbert A. Pohl and Donald R. Fowler An improved Hellmann-type pseudopotential for atoms and molecules 435--450 D. N. Nanda and P. T. Narasimhan Approximate valence-shell electron unrestricted Hartree--Fock calculations with orthogonalized atomic orbitals: Proton hyperfine splittings in benzyl and related radicals . . . . . . . . . . 451--465 M. V. Basilevsky and M. M. Berenfeld Interaction of two H$_2$ molecules: Comparative study of various perturbation procedures . . . . . . . . 467--489 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Laughlin and M. R. Woodward and A. T. Amos Brillouin--Wigner perturbation theory and the generalized eigenvalue equation 491--498 C. Aslangul and R. Constanciel and R. Daudel and L. Esnault and E. V. Ludeña The loge theory as a starting point for variational calculations. I. General formalism . . . . . . . . . . . . . . . 499--522 T. K. Lim Waller--Hartree spin-free method . . . . 523--537 T. K. Lim SCF equations for pure spin states with many-particle interactions . . . . . . . 539--546 G. M. Loubriel and R. G. Selsby A technique for orbital exponent optimization in ab initio HF SCF LCAO MO calculations . . . . . . . . . . . . . . 547--557 J. Katriel and E. Domany A study of the symmetry dilemma: Second-order transitions . . . . . . . . 559--564 K. Sundaram Nonbonded interactions in membrane active cyclic biopolymers. I. Valinomycin--potassium ion complex . . . 565--583 W. Witschel and B. Grosswendt Oscillator and hydrogenic matrix elements by operator algebra . . . . . . 585--604 Fukashi Sasaki Matrix Elements in Configuration Interaction Calculations . . . . . . . . 605--617 D. Garton Gradient of the general energy expression . . . . . . . . . . . . . . . 619--621 William Stenger Intermediate problems for eigenvalues 623--625 D. Létoquart Simplification of Kronecker products for the representations of point groups having only one $n$-fold axis with $n \geq 3$ . . . . . . . . . . . . . . . . 627--632 Anonymous Announcement . . . . . . . . . . . . . . 633--633 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Robert L. Matcha and Mac B. Milleur Unified treatment of two-electron integrals. II. One-center, electron repulsion, spin-spin and spin-orbit integrals containing r$_{ij}$ . . . . . 635--642 Milan Randi\'c Hybridization by the maximum overlap method . . . . . . . . . . . . . . . . . 643--676 J. D. Pulfer and M. A. Whitehead Hammerstein integral equivalent of Riccati's equation . . . . . . . . . . . 677--692 J. D. Pulfer and M. A. Whitehead The Hammerstein integral equation: a general technique for constructing a rapidly convergent Padé-type approximation to the logarithmic derivative . . . . . . . . . . . . . . . 693--706 Charles F. Jackels and Ernest R. Davidson Equivalence-restricted open-shell SCF theory . . . . . . . . . . . . . . . . . 707--714 P. E. S. Wormer and A. Van der Avoird Transformation properties of many-electron wave functions with special attention to the relation between pair-correlated DODS and configuration interaction . . . . . . . 715--732 Yves G. Smeyers and G. Delgado-Barrio Half-projected and projected Hartree--Fock calculations for singlet ground states. II. Lithium hydride . . . 733--743 R. V. Emanuel An investigation into the use of expansion methods in the calculation of chemical shifts and diamagnetic susceptibilities . . . . . . . . . . . . 745--754 Takashi Kagawa and Tomokazu Murai Electron correlation study for two-electron atoms by a simple correlated wave function . . . . . . . . 755--764 Susumu Narita and Y. J. I'haya Dual-basis orthonormality-constrained variation method . . . . . . . . . . . . 765--775 Patrick Coffey Virtual orbital transformation prior to configuration interaction with localized orbitals . . . . . . . . . . . . . . . . 777--782 M. Hackmeyer A general ab initio molecular multi-configuration self-consistent field algorithm . . . . . . . . . . . . 783--788 E. Nòrby Svendsen and Hendrik F. Hameka Calculation of the magneto--optical activity of the hydrogen molecule . . . 789--797 J. Hendekovi\'c Method of complex molecular orbitals . . 799--816 Robert S. Mulliken Molecular orbitals of nitrogen at small internuclear distances . . . . . . . . . 817--821 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. R. Guerillot and R. Lissillour Electronic correlation studies. II. Self-correlated field method. Application to ground state and first $^1$P, $^3$P excited states of two-electron atomic systems . . . . . . 825--838 A. P. Jucys and V. M. Lazauskas Extended Hartree--Fock self-consistent field with some results for berylliumlike atomic systems . . . . . . 839--855 Stephen T. Elbert and Ernest R. Davidson Ab initio calculations on urea . . . . . 857--892 I. Mayer Spin-Projected extended Hartree--Fock equations. II. Odd-electron systems . . 893--899 Jan Linderberg and Domingo Prato Dynamic Polarizability of Helium: a Random Phase Approximation Calculation 901--913 Jan Almlöf Ab initio calculations on porphin . . . 915--924 Jan Linderberg and Lloyd Seamans Matrix elements in all valence electron models . . . . . . . . . . . . . . . . . 925--940 G. L. Bendazzoli and P. Palmieri Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals . . . . . . . . . . . 941--950 J. \vCí\vzek and J. Paldus and I. Huba\vc Correlation effects in the low--lying excited states of the PPP models of alternant hydrocarbons. I. Qualitative rules for the effect of limited configuration interaction . . . . . . . 951--970 Barbara E. Ley and Tony Thorpe and Stuart M. Rothstein Error analysis of variationally optimized upper- and lower-bound wave functions for H . . . . . . . . . . . . 971--980 Kiyoshi Tanaka Basis dependence of wave functions of the ground state and low-lying excited states of planar formaldehyde . . . . . 981--993 Anonymous Book Reviews . . . . . . . . . . . . . . 995--995 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Executive Vice President Gunnar Wijkman Welcoming remarks . . . . . . . . . . . 1--1 Harry H. Sisler Remarks of welcome . . . . . . . . . . . 3--4 János Ladik All valence electron band structures of simple periodic protein models . . . . . 5--11 Donald B. Boyd Structural and spectral properties of the disulfide linkage in proteins and other molecules . . . . . . . . . . . . 13--19 G. N. J. Port and A. Pullman Quantum-mechanical studies of environmental effects on biomolecules. III. Ab initio model studies of the hydration of peptides and proteins . . . 21--32 Alberte Pullman Ab initio studies on the binding of Na$^+$ and K$^+$ to the fundamental components of depsipeptides . . . . . . 33--42 John Cornelius and John R. Sabin A CNDO estimate of the relative affinities of taurine and isethionic acid for alkali metal ions . . . . . . . 43--48 N. Colin Baird Simulation of hydrogen bonding in biological systems: Ab initio calculations for NH$_3$\bondNH$_3$ and NH$_3$\bondNH$_4^+$ . . . . . . . . . . 49--54 Haven S. Aldrich and L. Chopin Cusachs and L. P. Gary Hydrogen bonding in mixed dimer systems with water . . . . . . . . . . . . . . . 55--64 János Ladik The energy band structure and conduction properties of DNA . . . . . . . . . . . 65--69 John T. Egan and Thomas J. Swissler and Robert Rein Some improvements in DNA interaction calculations . . . . . . . . . . . . . . 71--79 M. Sundaralingam Evolution of conformational principles in nucleic acids . . . . . . . . . . . . 81--91 B. Pullman and H. Berthod and P. H. Courriere The exploration of the conformational properties of biological phenethylamines by molecular orbital techniques . . . . 93--108 Sungzong Kang Conformation and electronic structures of pilocarpine, a muscarinic agonist . . 109--117 Joyce J. Kaufman Discussion remarks on a possible commonality in the etiology of chemical carcinogenesis and allergy . . . . . . . 119--122 William C. Herndon Quantum theory of aromatic hydrocarbon carcinogenesis . . . . . . . . . . . . . 123--134 W. Grant Cooper Theory of mutations. I. Wave mechanical model for replication independent mutations . . . . . . . . . . . . . . . 135--148 M. F. Murphy and V. B. Haarstad and F. B. Hahn Molecular orbital studies of the mast cell zinc-histamine storage complex . . 149--157 Carl Lynn Johnson and Jack Peter Green Molecular orbital studies on tryptamines active on the LSD receptor of the rat fundus strip . . . . . . . . . . . . . . 159--167 Yoshiya Shinagawa and Yasuko Shinagawa Hückel MO studies on diuretics and carbonic anhydrase inhibitors . . . . . 169--178 Gerald M. Maggiora and Ludwik J. Weimann Electronic structure of porphyrins. III. All-valence-electron SCF--MO--CI calculations of the excited singlet states of dianion and free base reduced porphins . . . . . . . . . . . . . . . . 179--195 Joyce J. Kaufman A suggested procedure to improve the description of lone pairs in the PCILO or more general ab initio perturbative configuration interaction schemes based on localized orbitals . . . . . . . . . 197--199 R. H. Davies and R. D. Bagnall and W. G. M. Jones A quantitative interpretation of phase effects in anaesthesia . . . . . . . . . 201--212 F. David Peat The emergence of structure and organization from physical systems . . . 213--219 Sorin Comorosan The measurement problem in biology . . . 221--228 Robert Rosen The role of quantum theory in biology 229--232 Marcus C. Goodall and William O. Romine and Ronald J. Bradley Ion channels and neurotransmitters . . . 233--243 Sydney J. Webb Nutrition and in vivo rotational motion: A microwave study . . . . . . . . . . . 245--251 C. F. Walter and H. M. Eberspaecher and J. P. Hughes An on-line method for the collection of continuous data for enzyme-catalyzed reactions . . . . . . . . . . . . . . . 253--258 Joyce J. Kaufman and Ellen Kerman The structure of psychotropic drugs (including theoretical prediction of a new class of effective neuroleptics) . . 259--287 Joyce J. Kaufman and Ellen Kerman and Walter S. Koski Quantum chemical, other theoretical and physicochemical studies on narcotics and narcotic antagonists to understand their mechanism of action . . . . . . . . . . 289--313 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Gunnar Lonaeus Opening address . . . . . . . . . . . . 1--1 Robert A. Bryan Welcoming remarks . . . . . . . . . . . 3--3 Charlotte Froese Fischer A multiconfiguration Hartree--Fock approach to atomic structure calculations . . . . . . . . . . . . . . 5--15 Donald R. Beck and Cleanthis A. Nicolaides The effect of electron correlation on atomic properties . . . . . . . . . . . 17--28 Edwin J. Callan On the ground state energies of first-row atoms and ions . . . . . . . . 29--36 P. Csavinszky and R. Hucek First-principles pseudo potential calculation for obtaining the $(ns)$ energy levels of the K atom . . . . . . 37--47 Everett G. Larson and Andreas F. Hall Concepts useful in the graphical representation of the Coulomb hole: Application to the description of the ground state of the four-electron boron ion B$^+$ . . . . . . . . . . . . . . . 49--57 Hans Kleinpoppen Spin, polarization, and coherence effects in electron atom collision processes . . . . . . . . . . . . . . . 59--72 J. H. Henkel and C. A. Uzes Level-dependent new Tamm--Dancoff calculations . . . . . . . . . . . . . . 73--79 J. C. Slater Recent improvements in the muffin-tin method . . . . . . . . . . . . . . . . . 81--88 Arthur R. Williams Multiple scattering theory beyond the muffin-tin approximation . . . . . . . . 89--108 L. Scheire and P. Phariseau On the electronic structure of spheroidal molecules . . . . . . . . . . 109--116 Jerry L. Ivey Local density exchange approximations versus Hartree--Fock for ground-state calculations . . . . . . . . . . . . . . 117--122 Harel Weinstein On the possible use of analytic potentials in the scattered-wave method 123--125 A. Rosén and J. T. Waber Relativistic crystal-field radial integrals for rare-earth ions . . . . . 127--136 Helge Johansen and Björn Roos Ab initio calculation of the electronic structure and geometry of Ni(CH$_3$)$_2$ 137--143 Sven Larsson and Eeva-Kaarina Viinikka and Manoel L. De Siqueira and John W. D. Connolly The electronic structure of octahedral transition metal halides as calculated by the multiple scattering method . . . 145--160 Albert P. Mortola and Jules W. Moskowitz and Notker Rösch Application of the multiple scattering X$\alpha$ method to the dirheniumoctachloride anion Re$_2$Cl$_8$$^{2-}$ . . . . . . . . . . 161--167 A. Pullman and A. M. Armbruster An ab initio study of the hydration and ammoniation of ammonium ions . . . . . . 169--176 Germund Höjer and Jaime Keller A short note on the possible stabilization of the local water structure in the liquid due to an oxygen or a nitrogen molecule . . . . . . . . . 177--178 Kenneth J. Miller Partitioning of molecular systems and subsystem replacement by single-centered perturbations: I. A partitioning theorem and the pseudo substituent technique . . 179--186 Douglas Franklyn Sherman and Daniel Dilella and Kenneth J. Miller Partitioning of molecular systems and subsystem replacement by single-centered perturbations: II. Applications of the pseudo substituent technique within Hückel molecular orbital theory . . . . . 187--199 Robert A. Rouse Conformational analysis of saturated heterocycles ab initio studies of ethylene ozonides . . . . . . . . . . . 201--207 Sandra Z. Engelke and Charles L. Beckel Extended Hückel $\beta$ parameters applied to diatomic molecules . . . . . 209--217 Elise Kochanski Description of the dispersion term between two molecules and two atoms from an ab initio perturbative procedure: H$_2$ $+$ H$_2$ and Ne $+$ Ne . . . . . 219--227 John C. Bellum and David A. Micha A study of single-electron and total energies for some pairs of noble gas atoms . . . . . . . . . . . . . . . . . 229--240 W. Ko\los Long- and intermediate-range interaction between two ground state hydrogen atoms 241--252 Michael J. Redmon and David A. Micha Interaction potentials and dynamics for Li $+$ F collisions . . . . . . . . . . 253--262 David A. Micha Recent developments in the theory of reactive molecular collisions . . . . . 263--269 Rodney J. Bartlett and David M. Silver Correlation energy in LiH, BH, and HF with many-body perturbation theory using Slater-type atomic orbitals . . . . . . 271--276 Colin Thomson and Douglas A. Brotchie An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different Gaussian basis sets . . 277--284 M. Raimondi and G. F. Tantardini and M. Simonetta Ab initio valence bond treatment of simple molecules . . . . . . . . . . . . 285--291 J. Paldus and J. \vCi\vzek and I. Huba\vC Correlation effects in the low-lying excited states of the PPP models of alternant hydrocarbons. II. State correlation diagrams . . . . . . . . . . 293--303 Jian-Min Yuan and John C. Light Direct calculation of the electron density via the Milne equation . . . . . 305--311 F. David Peat Suggested applications of the density matrix . . . . . . . . . . . . . . . . . 313--321 Ren Imai and Tsung-Tai Chen and Jack Simons Direct calculation of density matrices: Natural orbitals and occupation numbers of model conjugated molecules . . . . . 323--333 C. George and I. Prigogine Quantum mechanics of dissipative systems and noncanonical formalism . . . . . . . 335--346 P. W. Langhoff Stieltjes-integral approximations to elementary dispersion relations . . . . 347--361 R. Ahlberg Dispersion coefficients and frequency-dependent polarizabilities . . 363--377 F. A. Matsen The unitary group formulation of the $N$-particle problem . . . . . . . . . . 379--388 Edmond Weislinger and Gabriel Olivier The classical and quantum mechanical virial theorem . . . . . . . . . . . . . 389--401 M. A. Pokrant and A. A. Broyles and R. L. Coldwell Nonzero temperature variational principle . . . . . . . . . . . . . . . 403--412 Geoffrey Hunter Conditional probability amplitude analysis of coupled harmonic oscillators 413--420 D. F. Scofield Approximate self-consistent Green's functions for solids . . . . . . . . . . 421--436 T. C. Collins and A. B. Kunz Excitation Hamiltonian of electronic systems using $\hat{O}\hat{A}\hat{O}$ 437--445 Jens Oddershede and Lalit Kumar and Hendrik J. Monkhorst On the Hartree--Fock limit for metallic hydrogen with plane wave basis . . . . . 447--450 Michael Boring Computed energy gap in krypton . . . . . 451--455 Lothar Fritsche and Mohammad Rafat-Mehr Band structure calculation for realistic (non-muffin-tin) potentials based on the rigorous cellular method . . . . . . . . 457--463 Roy C. Chaney and Franklin Dorman Application of the method of tight binding for determining the excited bands of sodium and potassium . . . . . 465--472 D. D. Koelling On the efficient solution of the relativistic APW secular equation for both eigenvalues and eigenvectors . . . 473--481 Wolfgang Brunn and Lothar Fritsche and Klaus Hermann Calculation of the adsorption energy of hydrogen on CR and Mo (001) surfaces by the MS X$_\alpha$ method . . . . . . . . 483--490 Morrel H. Cohen and John A. Hertz and Paul M. Horn and Vinod K. S. Shante The metal-ferroelectric transition in TTF--TCNQ . . . . . . . . . . . . . . . 491--498 Bernd T. Matthias Superconductivity in 1973 . . . . . . . 499--500 Orville W. Day and Darwin W. Smith and Claude Garrod A generalization of the Hartree--Fock one-particle potential . . . . . . . . . 501--509 Darwin W. Smith and Orville W. Day Natural transition orbitals and Rowe's equations of motion . . . . . . . . . . 511--513 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Gupta and H. P. Roy and P. K. Mukherjee Coupled Hartree--Fock calculation of static and shielding factors for open shell atomic systems . . . . . . . . . . 1--8 G. Náray-Szabó All-pair wave function and reduced variational equation for electronic systems . . . . . . . . . . . . . . . . 9--21 P. E. H. Minchin and B. G. Wybourne Effective operators and the $Z$-expansion method . . . . . . . . . . 23--34 M. A. Kamel and L. N. Labzowsky Density matrix expansions and their application in the theory of the many-electron systems . . . . . . . . . 35--46 Ralph H. Young Divergence of the R$^{-1}$ expansion for the second-order H--H interaction . . . 47--50 Tosinobu Anno and Hirohide Teruya Some remarks on the semiempirical one-center electron repulsion integrals 51--65 David M. Bishop and Barbara E. Schneider A new integral transform basis function 67--74 H. P. Roy and A. Gupta and P. K. Mukherjee Frequency-dependent polarizability of open-shell atomic systems . . . . . . . 75--81 R. G. Selsby Variable $\zeta$ calculation for self-consistent screening parameters in ab initio molecular theory . . . . . . . 83--102 Erkki Brändas and Michael Hehenberger and Harold V. McIntosh Dispersion Relations and Spectral Densities . . . . . . . . . . . . . . . 103--117 M. Berrondo and D. H. Rojas Potential surface crossings for diatomic molecules . . . . . . . . . . . . . . . 119--131 W. Ko\los Long- and intermediate-range interaction between hydrogen atoms in the B\,$^1\Sigma$ state . . . . . . . . . . 133--142 P. S. Bagus and B. I. Bennett Singlet--triplet splittings as obtained from the X $\alpha$-scattered wave method: A theoretical analysis . . . . . 143--148 James S. Sims and Stanley A. Hagstrom Combined CI--HY studies of atomic states. II. Compact wave functions for the be ground state . . . . . . . . . . 149--156 F. A. Matsen and J. M. Picone and T. L. Welsher Spin-free quantum chemistry. XV Spin-only neutron diffraction . . . . . 157--169 F. A. Matsen and T. L. Welsher Spin-free quantum chemistry. XVI. Spin correlation . . . . . . . . . . . . . . 171--188 Charles E. Reid and Erkki J. Brändas Integrals of harmonic oscillator eigenfunctions over powers of $x$ . . . 189--191 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ramón Carbó and Miguel Martin Electrostatic molecular potentials: Mulliken approximation . . . . . . . . . 193--214 P. Csavinszky and R. Hucek A first-principle pseudopotential calculation of the ($ns$) energy levels of the K atom. II . . . . . . . . . . . 215--227 J. S. Binkley and J. A. Pople Mòller--Plesset theory for atomic ground state energies . . . . . . . . . . . . . 229--236 Geoffrey Hunter Conditional probability amplitudes in wave mechanics . . . . . . . . . . . . . 237--242 Ante Graovac and Hendrik J. Monkhorst and M. L. Glasser Computation of Fourier transform quantities in Hartree--Fock calculations for simple crystals . . . . . . . . . . 243--259 A. I. Kiss and F. Joó Theoretical investigation of the $\pi$-electronic structure and spectra of protonated aromatic carbonyl compounds . . . . . . . . . . . . . . . 261--271 Charlotte Froese Fischer A correlation study of Li ground state by the MCHF procedure . . . . . . . . . 273--285 Yasuyo Horino and Hiroshi Tatewaki The electronic structure of the excited states for B, C$^+$, and C arising from the configuration $1s^2 2s 2p^n$ --- the effect of removal of the ``equivalence'' restriction . . . . . . . . . . . . . . 287--299 W. R. Fimple and S. P. White A finite-difference solution of the Hartree--Fock equations for diatomic molecules . . . . . . . . . . . . . . . 301--324 Bryan J. Dalton and Philip D. Nicholson Nonrigid molecule effects in molecules with linear or nongeometrically equivalent equilibrium configurations 325--377 V. Raina and P. K. Srivastava and K. V. Sane Square well model and the functional form for the resonance integral . . . . 379--381 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. K. Bhattacharya and R. K. Moitra and A. Mukherji Corrections to coupled Hartree--Fock theory: the rearrangement effect . . . . 385--392 K. Sundaram Applications of an optimization technique in submolecular biology . . . 393--402 Maurice R. Kibler Comparison between the point-charge electrostatic model and the angular overlap model: The general case . . . . 403--420 Maurice R. Kibler An alternative parametrization for the theory of complex spectra . . . . . . . 421--429 I. Ròeggen Resolvent technique and Padé approximants in configuration interaction calculations . . . . . . . . . . . . . . 431--443 John S. Avery Enhanced probability for the photoelectric effect in a Faraday cage 445--457 Helge Johansen Ab initio calculation of the electronic structure of TCNQ and its ions . . . . . 459--471 Philip Rosen Ultraviolet carcinogenesis . . . . . . . 473--478 Michael F. Barnsley and Peter D. Robinson Variational bounds on transition probabilities . . . . . . . . . . . . . 479--487 T. K. Lim Spin densities in the Waller--Hartree spin-free method . . . . . . . . . . . . 489--493 H. P. Roy and A. K. Bhattacharya Rearrangement correction to higher polarizabilities of two-electron systems 495--504 Tai-Ichi Shibuya and Yasumasa J. I'haya and Vincent McKoy Dynamical screening by $\Sigma$-electrons in $\pi$-electron transitions: Treatment in the equations-of-motion method . . . . . . . 505--516 I. Mayer and J. Kondász Spin-projected EHF method. II. The equations for successive optimization of the orbitals in the many-electron case 517--526 I. Mayer and M. Kertész Spin-projected EHF method. III. Applications to $\pi$-electron systems 527--536 G. L. Bendazzoli and P. Palmieri Ab initio computations of spin-orbit interactions in polyatomic molecules. Splitting of sulfur L$_{II}, {III}$ states and singlet--triplet transitions in SO$_2$ . . . . . . . . . . . . . . . 537--544 Atri Mukhopadhyay and Raj Kumar Moitra and Debashis Mukherjee On a new partitioning of the Hamiltonian in many-body calculation of pair-correlation energies in closed-shell systems . . . . . . . . . . 545--554 I. Mayer Erratum . . . . . . . . . . . . . . . . 555--555 Anonymous Announcements . . . . . . . . . . . . . 557--557 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. O. Nordling Effect of approximate linear dependence on the solution of the eigenvalue problem: A study by means of the super-secular equation . . . . . . . . . 561--581 Jaime Keller SC Cellular multiple scattering in molecular electronic structure calculations . . . . . . . . . . . . . . 583--604 I. A. Misurkin and A. A. Ovchinnikov and G. A. Vinogradov Electronic structure and collective excitations of long molecules with conjugation in the main chain . . . . . 605--625 R. Lissillour and C. R. Guerillot Electronic correlation studies. III. Self-correlated field method. Application to $^2$S ground state and $^2$P excited state of three-electron atomic systems . . . . . . . . . . . . . 627--634 R. D. Poshusta and V. P. Agrawal and W. D. Moseley On the use of Gaussian shell type basis orbitals for single-center expansions. I. Evaluation of integrals . . . . . . . 635--647 Dorian M. Hatch Selected stable states in large quantum systems . . . . . . . . . . . . . . . . 649--655 B. A. Men and P. T. Varshavsky and A. N. Men Many-centered and one-centered plethysms in the problem of many centers . . . . . 657--668 B. A. Men and M. L. Leschinsky and A. N. Men The ``seniority'' classification of spin Hamiltonian and states of complexes and molecules in approximation of one-centered plethysms . . . . . . . . . 669--681 N. N. Tyutyulkov A generalized formula for the energies of alternant molecular orbitals. I. Homonuclear molecules . . . . . . . . . 683--689 N. I. Lazukova and V. A. Gubanov and R. N. Pletnev Electric field gradient calculation in V$_2$O$_5$ . . . . . . . . . . . . . . . 691--700 Steven Adams and Shlomo Nir and Robert Rein Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases . . . . . . . . . . . . . . . . . 701--710 L. N. Ivanov and U. I. Safronova Perturbation theory for degenerate states of atomic and molecular systems 711--719 A. P. Jucys and K. V. Sabas and Z. J. Kupliauskis Nonorthogonal radial orbitals for the configuration $l^n l$ . . . . . . . . . 721--741 A. P. Jucys and K. V. Sabas and Z. J. Kupliauskis The spin-orbit interaction in the configuration nl$^N$n'l using nonorthogonal radial orbitals . . . . . 743--754 Dennis Caldwell Book Review: \booktitleAdvances in radiation chemistry. Vol. 4. Edited by: M. Burton and J. L. Magee. Published by: Wiley-Interscience, John Wiley & Sons, Inc. New York, 1974 . . . . . . . . . . 755--757 John R. Sabin Book Review: \booktitleBibliography of ab initio molecular wave functions. Supplement for 1970--1973. Authors: W. G. Richards, T. E. H. Walker, L. Farnell, and P. R. Scott. Published by: Oxford University Press, London, 1974. Price: \$29.95 (\pounds 9.50) No. of Pages: 358} . . . . . . . . . . . . . . 757--758 K. Sundaram Nonbonded interactions in membrane active cyclic biopolymers. I. valinomycin-potassium ion complex . . . 759--759 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. M. Mestechkin and G. E. Whyman Density matrix in the open shell theory 761--773 H. Stoll and H. Preuss Hartree--Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be . . . . . 775--787 Poul W. Thulstrup Smooth Interpolation, Fourier Transformation, and Two-Center Overlap Integrals For Numerical Atomic Orbitals 789--795 E. Nòrby Svendsen and Hendrik F. Hameka Effect of the rotational motion of molecules on their optical and magneto-optical activity . . . . . . . . 797--815 S. H. Sheen and J. G. Skofronick and C. R. Mueller Effect of orbiting resonance on the elastic differential cross sections . . 817--824 Yuri Dmitriev and Björn Roos A variational principle for transition and density matrices and approximations to the equations-of-motion . . . . . . . 825--834 Ralph H. Young and Walter J. Deal Nonadiabatic core polarization and penetration correction in alkali-like atoms: Model computations on excited states of helium . . . . . . . . . . . . 835--853 H. Primas and M. Schleicher A density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work . . . . . . . . . . . . . . . . 855--870 M. Schleicher and H. Primas A density functional representation of quantum chemistry. III. Rigorous realization of the program in lattice space . . . . . . . . . . . . . . . . . 871--886 L. Scheire and P. Phariseau The electronic structure of molecules having arbitrary boundaries . . . . . . 887--900 Per-Olof Nerbrant Application of many-body Green's functions to the calculation of molecular ionization potentials . . . . 901--916 P. Birner and H.-J. Köhler and C. Weiss Wechselwirkungen gerichteter Ladungsverteilungen. I. IRDO (intermediate retention of differential overlap)-Berechnungen zum Einfluß des einsamen Elektronenpaars am Stickstoff auf die relative Acidität des $ \beta $-Picolins. (German) [Interactions of directed charge distributions. I. IRDO (intermediate retention of differential overlap) calculations on the influence of the lone pair of electrons on nitrogen on the relative acidity of the $ \beta $ picoline] . . . . . . . . . . 917--922 D. Heidrich and M. Grimmer Quantenchemische Untersuchungen zum Mechanismus der elektrophilen Substitution. I. Zur Potentialhyperfläche des systems Benzol/H$^+$. (German) [Quantum chemical studies on the mechanism of electrophilic substitution. I. Potential hypersurface of the benzene/H$^+$ system] . . . . . . . . . 923--940 Jean-Louis Calais Studies in honour of Väinö Toivo Hovi on the occasion of his sixtieth birthday. Annales Universitatis Turkuensis, Series A No. 162, 1973 . . . . . . . . . . . . 941--941 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Debashis Mukherjee Orbital optimisation in single open-shell configurations: A sequential unconstrained minimisation technique . . 943--949 E. V. Doktorov and I. A. Malkin and V. I. Man'ko Coherent states and asymptotic behavior of the symmetric top wave functions . . 951--968 Tetsuo Morikawa Operator formalism for forming ket vectors under some constraints . . . . . 969--973 D. K. Harriss and I. G. Solev On the solution of the least-squares local energy variance minimization equations . . . . . . . . . . . . . . . 975--980 T. K. Lim Young operators and the Waller--Hartree spinfree method . . . . . . . . . . . . 981--985 J. \vCí\vzek and A. Pellégatti and J. Paldus Correlation effects in the PPP model of alternant $\pi$-electronic systems: two-point Padé approximant approach . . . 987--1007 V. A. Kuprievich and O. V. Shramko Improved convergence of self-consistence procedures in the MC SCF theory . . . . 1009--1020 J. M. Barriel and J. M. Riera and F. Sanz and R. Caballol and M. Vidal and R. Carbó Extended Hückel theory of hydrogen-molecule interactions . . . . . 1021--1031 Yuri Dmitriev Adiabatic perturbation theory for the degenerate case. I. Perturbation of isolated degenerate or quasidegenerate levels . . . . . . . . . . . . . . . . . 1033--1045 Yuri Dmitriev Adiabatic perturbation theory for the degenerate case. II. Perturbation of degenerate bound states embedded in the continuum . . . . . . . . . . . . . . . 1047--1053 B. W. N. Lo Orbit-orbit molecular integrals over Gaussian orbitals . . . . . . . . . . . 1055--1067 Eduardo V. Ludeña Variational principles for discontinuous wave functions and the independent particle model of electronic structure 1069--1085 M. Dugay and J. Thomas Alternant molecular orbitals (AMO's) for some organic semiconductors: Ion radical salts from 7, 7, 8, 8-tetracyanoquinodimethane (TCNQ) and chloranil/para-phenylenediamine (PDC) charge transfer complex . . . . . . . . 1087--1095 J. S. Murty and C. R. Sarma A method for the construction of orthogonal spin eigenfunctions . . . . . 1097--1107 C. R. Sarma Spin projections for even electron systems . . . . . . . . . . . . . . . . 1109--1112 Mark L. Olson and Daniel D. Konowalow Energy of interaction of two hydrogen atoms using contracted Gaussian type valence-bond wavefunctions . . . . . . . 1113--1129 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
B. H. Brandow Formal Theory of Effective $\pi$-Electron Hamiltonians . . . . . . ??
Pill-Soon Song and Chen-An Chin and Iwao Yamazaki and Hiroaki Baba Electronic structure and photoreactivity of the triplet states of skin-sensitizing psoralens . . . . . . . 1--8 Ludwik J. Weimann and Gerald M. Maggiora and Paul E. Blatz Excited states of all-trans and 11-cis retinal: All valence-electron SCF-MO-CI calculations . . . . . . . . . 9--24 Gilda H. Loew and J. Randal Jester and Donald Berkowitz and Richard C. Newth Quantum chemical calculations of flexible opiate narcotics: Methadone, meperidine, and prodines . . . . . . . . 25--34 Joyce J. Kaufman and Walter S. Koski Physicochemical, quantum chemical, and other theoretical studies of the mechanism of action of CNS agents: Anesthetics, narcotics and narcotic antagonists, and psychotropic drugs . . 35--57 Harel Weinstein Some new quantum chemical procedures for the analysis of drug--receptor interactions . . . . . . . . . . . . . . 59--69 Bernard Pullman and Anil Saran Quantum-mechanical studies on the conformation of phospholipids . . . . . 71--97 Robert Rein and V. Renugopalakrishnan and S. Nir and T. J. Swissler Theoretical studies on the conformation of peptides in solution I. Conformation of N-acetyl glycine N-methyl amide in solution . . . . . . . . . . . . . . . . 99--107 V. Renugopalakrishnan and M. Renugopalakrishnan and Bibudhendra Sarkar Conformational analysis of $\beta$-glycine, l-alanine, and bisglycinato-Cu(II) complex . . . . . . 109--116 Charles R. Harmison Biophysical studies on two conformations of a human plasma lipoprotein . . . . . 117--128 James E. McMahon and James M. Pipas Predicting RNA secondary interactions from primary sequence . . . . . . . . . 129--131 János J. Ladik Toward the electronic structure of real DNA . . . . . . . . . . . . . . . . . . 133--143 Robert Rein and Yves Coeckelenbergh and John T. Egan Elaboration of the principle of base complementarity and the elements of a theory of point mutations . . . . . . . 145--153 Brian J. Duke and Deidre R. Eilers and James E. Eilers and Sungzong Kang and A. Liberles and Brian O'Leary Simulated ab initio molecular orbital calculations of large polynuclear aromatic hydrocarbons . . . . . . . . . 155--170 W. Brock Neely The use of molecular orbital calculations as an aid in screening aromatic amines as potential carcinogens 171--177 J. D. Memory Electrophilic superdelocalizability and the Pullman theory of carcinogenesis . . 179--180 Carlo Petrongolo and Jacopo Tomasi The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results . . . . . . . . . . . . . 181--190 William Paul Purcell Quantitative structure--activity relationships of psychotropic agents . . 191--196 Arthur McB. Block and Richard G. Clements Structure--activity correlations for phenoxyacetic acids and indoleacetic acids used for plant growth regulation 197--202 H. J. R. Weintraub and A. J. Hopfinger The CAMSEQ software system in drug design calculations . . . . . . . . . . 203--208 Garret Vanderkooi Thermodynamics of membrane structure: Implications for pharmacology . . . . . 209--219 Dan W. Urry Molecular mechanisms of ion permeation of membranes . . . . . . . . . . . . . . 221--235 Sidney Born and Kazuo Kitahara Hydrogen bonds in the sodium conductivity of nerve membranes . . . . 237--257 Gregory Born and John R. Sabin Ab Initio calculation of some electronically excited states of a hydrogen-bonded system: A preliminary report . . . . . . . . . . . . . . . . . 259--262 Shlomo Nir Application of continuum field approach to calculation of hydrogen bonding energies in liquid water . . . . . . . . 263--270 Haven Scott Aldrich Molecular orbital studies involving sulfur and selenium . . . . . . . . . . 271--278 Herbert E. Popkie and Joyce J. Kaufman Test of charge-conserving integral approximations for a variable retention of diatomic differential overlap (VRDDO) procedure for semi-ab initio molecular orbital calculations on large molecules 279--288 H. S. Green and T. Triffet Quantum mechanics and the brain . . . . 289--296 Koloman Laki Actin as an ancient nucleotide-binding protein . . . . . . . . . . . . . . . . 297--305 Sidney W. Fox The matrix for the protobiological quantum: Cosmic casino or shapes of molecules? . . . . . . . . . . . . . . . 307--320 George E. Bass The comorosan effect: Toward a perspective . . . . . . . . . . . . . . 321--324 Federico A. Vilallonga and Johanna S. Hunt The effect of the injection of alkanols and alkanediols beneath dipalmitoyl phosphatidylethanol amine monolayers . . 325--329 S. Georghiou and Jorge E. Churchich Nanosecond spectroscopy of retinol bound to proteins . . . . . . . . . . . . . . 331--337 S. J. Webb and M. E. Stoneham The display of in vivo energy states by laser-Raman spectroscopy . . . . . . . . 339--343 John R. Sabin Editorial note . . . . . . . . . . . . . 345--345 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Gunnar Lonaeus Opening statement . . . . . . . . . . . 1--1 L. H. Thomas Reminiscences . . . . . . . . . . . . . 3--4 L. H. Thomas A new look at some old ideas about quantum theory . . . . . . . . . . . . . 5--6 J. C. Slater Comparison of TFD and X$\alpha$ methods for molecules and solids . . . . . . . . 7--21 S. Lundqvist Dynamical extensions of the Thomas--Fermi theory . . . . . . . . . . 23--30 L. C. Biedenharn A remark on the Thomas--Fermi equation 31--33 George S. Handler Hermitian symmetry and low-order statistical density matrices . . . . . . 35--42 A. E. S. Green and R. H. Garvey and C. H. Jackman A Thomas--Fermi-like analytic independent particle model for atoms and ions . . . . . . . . . . . . . . . . . . 43--50 J. T. Waber and J. M. Canfield Relativistic effects in the Thomas--Fermi atom . . . . . . . . . . . 51--58 J. Goodisman and K. Yonei Minimum principles for the Thomas--Fermi--Dirac density . . . . . . 59--66 M. Berrondo and O. Goscinski Energy as a functional of the density matrix . . . . . . . . . . . . . . . . . 67--73 L. C. Cusachs Remarks in tribute to Jeremy Musher (1935-1974) . . . . . . . . . . . . . . 75--81 O. Gunnarsson and P. Johansson and S. Lundqvist and B. I. Lundqvist Chemical binding in small molecules by the spin-density-functional formalism 83--93 Hideo Sambe An approximate SCF MO theory of molecules based on Slater's X$\alpha$ method . . . . . . . . . . . . . . . . . 95--104 L. Scheire and P. Phariseau Calculation of the energy states in a general molecular potential model a new MSW approach . . . . . . . . . . . . . . 105--115 Bo G. Cartling On the use of a localized description of the electronic structure of solids . . . 117--121 P. Csavinszky Position dependence of the exchange hole in atoms and ions . . . . . . . . . . . 123--128 J. Weber and J. W. D. Connolly MS--X$\alpha$ calculation of the barrier to internal rotation in ethylene . . . . 129--136 Harry J. T. Preston and Joyce J. Kaufman and Walter S. Koski MS--X$\alpha$ calculations of polyhedral boron compounds . . . . . . . . . . . . 137--145 F. Grein and A. Banerjee A multiconfiguration method for excited states of atoms and molecules . . . . . 147--154 Oktay Sinano\uglu Charge densities and transition densities from the theory of non-closed-shell states and their experimental tests . . . . . . . . . . . 155--164 Josef Paldus A pattern calculus for the unitary group approach to the electronic correlation problem . . . . . . . . . . . . . . . . 165--174 Bernard Laskowski and Sten Lunell Angularly projected Hartree--Fock calculation of the hyperfine interaction in Li 2\,$^2$P . . . . . . . . . . . . . 175--182 Rodney J. Bartlett and David M. Silver Some aspects of diagrammatic perturbation theory . . . . . . . . . . 183--198 Everett G. Larson Particle-hole operators as state generators defects in the random phase approximation (as evidenced by calculations on the frozen-K-shell model of the B$^+$ ion) . . . . . . . . . . . 199--212 P. W. Deutsch and T. C. Collins An excitation operator approach to localized excited states . . . . . . . . 213--220 O. Goscinski On transition operators for describing ionization and excitation . . . . . . . 221--227 Robert C. Morrison and Orville W. Day and Darwin W. Smith An extension of Koopmans' theorem III. Ionization energies of the open-shell atoms Li and B . . . . . . . . . . . . . 229--235 Michael B. Hall A semiquantitative model of spin-orbit coupling in doublet states and its application to the photoelectron spectra of diatomic halogens . . . . . . . . . . 237--243 E. L. Mehler and G. A. Van Der Velde and W. C. Nieuwpoort Orbital correlation effects II. Potential curve and ionization potential of boron hydride . . . . . . . . . . . . 245--254 Carl Trindle and Thomas D. Bouman Group theory and reaction mechanisms: An extension of the McIver--Stanton rules 255--264 L. C. Cusachs and H. S. Aldrich and J. G. Aiken and H. B. Jonassen and K. S. Wheelock Limitations of Roby's Theorem . . . . . 265--267 Esper Dalgård and Jan Linderberg Energy weighted maximum overlap in magnetic fields applications to electron spin resonance problems . . . . . . . . 269--277 G. G. Hall Charges and bond energies in the analysis of quantum chemistry calculations . . . . . . . . . . . . . . 279--284 B. Bak and P. A. Lund Hydrogen bonding in 1-fluoroacetic acid rotamers . . . . . . . . . . . . . . . . 285--287 Richard C. Raffenetti Optimal even-tempered Gaussian atomic orbital bases: First-row atoms . . . . . 289--295 V. A. Gubanov and E. Z. Kurmaev X-ray emission spectra and electronic structure of TiC, TiN, and TiO . . . . . 297--310 Geoffrey Hunter Ionization potentials and conditional amplitudes . . . . . . . . . . . . . . . 311--315 G. D. Carney and C. W. Kern Vibration--rotation analysis of some nonlinear molecules by a variational method . . . . . . . . . . . . . . . . . 317--323 K. D. Jordan Applications of analytic continuation in the construction of potential energy curves . . . . . . . . . . . . . . . . . 325--336 E. E. Weltin Direct optimization of nonlinear parameters . . . . . . . . . . . . . . . 337--341 John Cullen and Michael C. Zerner An approximate variational perturbation model for molecular energy . . . . . . . 343--350 D. E. Ellis and A. Rosén and P. F. Walch Applications of the Dirac--Slater model to molecules . . . . . . . . . . . . . . 351--358 O. Novaro and F. Yáñez Four-body terms in multibody expansions for noble gas clusters . . . . . . . . . 359--365 William H. Adams On the separability of electronic wave functions . . . . . . . . . . . . . . . 367--373 S. Srebrenik Rayleigh principle for a subspace of a quantum system . . . . . . . . . . . . . 375--383 R. B. Bernstein Branching ratios in reactive collisions: Theory versus experiment . . . . . . . . 385--395 R. K. Nesbet Atom-molecule reactive collisions: A combined experimental and theoretical research project . . . . . . . . . . . . 397--401 Michael J. Redmon and Robert E. Wyatt Three-dimensional quantum mechanical studies of the H $+$ H$_2$ and F $+$ H$_2$ reactions . . . . . . . . . . . . 403--414 K. Blum and H. Kleinpoppen Spin analysis of electron atom collisions . . . . . . . . . . . . . . . 415--424 Edmond Weislinger and Gabriel Olivier The virial theorem with boundary conditions applications to the harmonic oscillator and to sine-shaped potentials 425--433 E. O. Steinborn and E. Filter Laplace-type, bipolar, and polypolar expansions of $r^N Y^M_L(\theta, \varphi)$ and Helmholtz harmonics $j_L(kr) Y^M_L(\theta, \varphi)$ for molecular calculations . . . . . . . . . 435--442 I. Prigogine Dissipative structures, dynamics and entropy . . . . . . . . . . . . . . . . 443--456 Erkki Brändas and Piotr Froelich A remark on time evolution and spectral concentration . . . . . . . . . . . . . 457--459 P. W. Langhoff and W. R. Heffner Quantum theory of radiative transition phenomena . . . . . . . . . . . . . . . 461--470 W. C. Schieve and Adi R. Bulsara The higher time derivatives of the generalized Liapunov function . . . . . 471--475 I. Adawi Semiclassical derivation of the tunneling probability in magnetic breakdown . . . . . . . . . . . . . . . 477--480 S. Cusack and N. H. March Charge and momentum density in metals and alloys . . . . . . . . . . . . . . . 481--496 Jean-Louis Calais Cohesive properties of ionic crystals 497--509 L. L. Boyer and B. M. Klein A self-consistent relativistic APW method with the spin-orbit interaction treated as a perturbation . . . . . . . 511--518 T. C. Collins and A. B. Kunz and J. L. Ivey Local excitations in crystalline systems 519--527 J. H. Henkel and T. C. Collins and J. L. Iveyt and R. N. Euwema Polarization calculations for ferroelectric sodium nitrite . . . . . . 529--533 A. J. Freeman and H. W. Myron and J. Rath and R. P. Gupta Electronically driven instabilities in metals . . . . . . . . . . . . . . . . . 535--550 Sang Boo Nam A new method for calculating the g factor in a solid . . . . . . . . . . . 551--553 N. E. Brener RPA dielectric function for real solids 555--561 János Ladik A note on the band structure of the TCNQ-TTF system . . . . . . . . . . . . 563--567 A. J. Arko and G. Crabtree and J. B. Ketterson and F. M. Mueller and P. F. Walch and L. R. Windmiller and Z. Fisk and R. F. Hoyt and A. C. Mota and R. Viswanathan and D. E. Ellis and A. J. Freeman and J. Rath Large electron--phonon interaction but low-temperature superconductivity in LaB$_6$ . . . . . . . . . . . . . . . . 569--578 Bernd T. Matthias Superconductivity in 1974 . . . . . . . 579--580 Anonymous Masthead . . . . . . . . . . . . . . . . i--i
Anonymous Reflections on the scientific career of Jeremy Musher . . . . . . . . . . . . . 1--3 Òystein Ra Orthogonalization of overlapping orbitals by optimal polynomials. I. Polynomials constructed from spectral radii . . . . . . . . . . . . . . . . . 5--20 Carl Trindle and John K. George Integral Hellmann--Feynman computations on H$_3$ ABH$_n$ \bond H$_2$ABH$_{n + 1}$ rearrangements . . . . . . . . . . . 21--35 F. A. Gianturco On the scattering of slow protons by diatomic targets . . . . . . . . . . . . 37--56 Òystein Ra Asymptotic properties of inverses of cyclic overlap matrices in the large separation limit . . . . . . . . . . . . 57--69 W. N. Whitton and W. Byers Brown The relationship between the Rayleigh--Schrödinger and asymptotic perturbation theories of intermolecular forces . . . . . . . . . . . . . . . . . 71--86 M. R. Kibler and P. A. M. Guichon Clebsch--Gordan coefficients for chains of groups of interest in quantum chemistry . . . . . . . . . . . . . . . 87--111 Alain Pellegatti et André Julg Influence de la structure de diverses fonctions sur l'evaluation de l'énergie de correlation. (French) [Influence of the structure of various functions on the evaluation of correlation energy] 113--121 A. Banerjee and F. Grein Convergence behavior of some multiconfiguration methods . . . . . . . 123--134 Hiroshi Kashiwagi Integral Approximations on the Basis of Semiorthogonalized Orbitals . . . . . . 135--141 J. E. Grabenstetter and T. J. Tseng and F. Grein Generation of genealogical spin eigenfunctions . . . . . . . . . . . . . 143--149 M. A. Besson and M. Suard Analysis of the space correlation factors in a MCSCF representation of LiH and Li$_2$ molecules . . . . . . . . . . 151--162 E. E. Weltin Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. I. Method 163--174 E. Bertetta and F. Vetrano and F. Solimano Some remarks on a double perturbation theory for molecular complexes . . . . . 175--179 A. B. Sannigrahi and S. Noor Mohammad On the applicability of the selected valence electron split-shell model to ionic molecules . . . . . . . . . . . . 181--184 Rodney J. Bartlett and David M. Silver Correlation energy in LiH, BH, and HF with many-body perturbation theory using Slater-type atomic orbitals . . . . . . 185--186 Anonymous Announcements . . . . . . . . . . . . . 187--189 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Harold V. McIntosh and Michael Hehenberger and Rodolfo Reyes-Sanchez Lattice dynamics with second neighbor interactions. II. Green's formula . . . 191--216 W. Ko\los Long- and intermediate-range interaction in three lowest sigma states of the HeH$^+$ ion . . . . . . . . . . . . . . 217--224 Edmond Weislinger and Gabriel Olivier Applications of a quantum virial theorem to Kronig and Penney's model and to a diatomic molecule in static approximation . . . . . . . . . . . . . 225--231 Per-Olof Nerbrant The use of partitioning technique in the solution of operator equations for ionizations and excitations . . . . . . 233--247 Hendrik F. Hameka and E. Nòrby Svendsen Errors in the calculations of first-order and second-order energy perturbations . . . . . . . . . . . . . 249--259 E. B. Kennard and J. T. Waber Calculated anisotropies in the Fermi surface of alkali metals . . . . . . . . 261--280 Bogumi\l Jeziorski and Marek Bulski and Lucjan Piela First-Order perturbation treatment of the short-range repulsion in a system of many closed-shell atoms or molecules . . 281--297 T. K. Lim Exclusion principle and the symmetry adapted wave-functions . . . . . . . . . 299--305 O. Gunnarsson and P. Johansson The spin-density-functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical method . . . . . . . 307--323 Kazuo Kitaura and Keiji Morokuma A new energy decomposition scheme for molecular interactions within the Hartree--Fock approximation . . . . . . 325--340 Jerry Goodisman Valence-Electron theory using the Thomas--Fermi--Dirac model: Application to the K atom and the K$^-$ ion . . . . 341--358 J. Michael Schurr Light absorption at high intensities. Comparison of quantum theory and semi-classical results . . . . . . . . . 359--377 Osamu Matsuoka Molecular integrals of relativistic effects with Gaussian-type orbitals . . 379--379 Anonymous Announcements . . . . . . . . . . . . . 381--381 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. A. Jafri and J. L. Whitten Iterative introduction of integral approximations with error bounds in SCF calculations . . . . . . . . . . . . . . 383--391 Bo G. Cartling and Douglas M. Whitmore Relativistic molecular spinors by generalized multiple scattering theory 393--412 Luc Lathouwers A new approach to canonical orthonormalisation . . . . . . . . . . . 413--418 Walter J. Deal and Ralph H. Young Perturbation theory with an approximate perturbation: The effect of charge overlap on interatomic interactions . . 419--428 M. Trsic and J. E. Sanhueza and Ll. Espinoza Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons . . . . . . . . 429--437 Jean-Claude Leclerc Comparative study of unconventional $1s$ basis functions for the $^1\Sigma$ ground state of H$_2$ and He . . . . . . 439--454 L. L. Combs and Carl P. Miller The use of single exponential orbitals in one-center molecular orbital calculations . . . . . . . . . . . . . . 455--460 Yves. G. Smeyers and G. Delgado-Barrio Analysis of the half-projected Hartree--Fock function: Density matrix, natural orbitals, and configuration interaction equivalence . . . . . . . . 461--472 Phillip W. Pilkington and Stanley C. Neely Matrix elements for an approximate ab initio $\pi$-electron theory . . . . . . 473--493 Claude Garrod and Mario A. Fusco A density matrix variational calculation for atomic Be . . . . . . . . . . . . . 495--510 F. A. Matsen Spin-free quantum chemistry. XVII. The Hückel--Hubbard theory and the Woodward--Hoffmann rules . . . . . . . . 511--524 F. A. Matsen Spin-Free quantum chemistry. XVIII. The unitary group formulation of the many-electron problem . . . . . . . . . 525--542 Joyce J. Kaufman and H. E. Popkie Similarity in the pattern per atom-pair in benzene of contributions to total energy or total overlap populations . . 543--544 O. Novaro and F. Yáñez Gaussian-type bases for the calculation of the interaction energy between neon atoms . . . . . . . . . . . . . . . . . 545--550 Dennis Caldwell Book Review: \booktitleFrom theoretical physics to biology. Proceedings of the Third International Conference `From Theoretical Physics to Biology', Versailles, June 1971. Edited by: M. Marois, Paris. Published by: S. Karger AG, Basel, 1973. Price: \$43.00} . . . . 551--552 Jean-Louis Calais Book Review: \booktitleMethods in molecular orbital theory. Author: Almon G. Turner. Published by: Prentice-Hall, Englewood Cliffs, New Jersey, 1974. Price: \pounds 9.45. No. of pages: xiii + 225 . . . . . . . . . . . . . . . . . 552--553 Sven Larsson Book Review: \booktitleQuantum theory of the chemical bond. Author: H. F. Hameka. Published by: Hafner Press, New York and London, 1975 . . . . . . . . . . . . . . 553--553 Anonymous Drug-Receptor and Drug-Enzyme Interactions: A Basic Approach . . . . . 555--557 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Joyce J. Kaufman and Ellen Kerman Quantum chemical calculations on thioridazine . . . . . . . . . . . . . . 559--567 Herbert E. Popkie and Joyce J. Kaufman Ab initio LCAO--MO--SCF calculation of chlorpromazine and promazine . . . . . . 569--580 P. H. Butler and B. G. Wybourne Calculation of $j$ and $jm$ symbols for arbitrary compact groups. I. Methodology 581--598 P. H. Butler Calculation of $j$ and $jm$ symbols for arbitrary compact groups. II. An alternate procedure for angular momentum 599--613 P. H. Butler and B. G. Wybourne Calculation of $j$ and $jm$ symbols for arbitrary compact groups. III. Application to SO$_3$ $\supset T \supset C_3 \supset C_1$ . . . . . . . . . . . . 615--628 Michael P. S. Collins and Brian J. Duke and James E. Eilers and Brian O'Leary The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism . . . . . . . . . . . . . . . 629--642 W. R. Fimple and M. J. Unwin A finite-difference approach to the electron correlation problem . . . . . . 643--658 G. L. Bendazzoli and G. Orlandi and P. Palmieri Spin-Orbit coupling in aromatic hydrocarbons: A semiempirical evaluation of the radiative lifetimes of naphtalene and anthracene . . . . . . . . . . . . . 659--668 J. Hyslop and D. Rees An interative scheme for electronic systems using one-electron Green's functions . . . . . . . . . . . . . . . 669--681 K. Jankowski A characterization of pairs of subspaces for quantum chemical applications of the Galerkin--Petrov method . . . . . . . . 683--697 I. G. Kaplan and O. B. Rodimova Group theoretical classification of states of a molecular system at definite states of its constituent parts . . . . 699--714 A. B. Sannigrahi and S. Noor Mohammad On the applicability of the selected valence electron split-shell method to ionic molecules . . . . . . . . . . . . 715--715 Anonymous Announcements . . . . . . . . . . . . . 717--717 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Jakubowski Best optimized one-electron wave functions. I. The general procedure of optimization . . . . . . . . . . . . . . 719--731 P. Jakubowski Best optimized one-electron wave-functions. II. Isoelectronic series of Li, Be, B, and C . . . . . . . . . . 733--737 P. Jakubowski Best optimized one-electron wave-functions. III. Direct examination of optimization effectiveness . . . . . 739--742 P. Jakubowski Best optimized one-electron wave-functions. IV. Ionization energies of atoms . . . . . . . . . . . . . . . . 743--746 Marek J. Wójcik Theory of the infrared spectra of the hydrogen bond in molecular crystals . . 747--760 Viliam Klimo and Jozef Ti\vno Spin-Extended Hartree--Fock calculation for hydrocarbon $\pi$-radicals . . . . . 761--769 Paolo Lazzeretti and Beniamino Cadioli and Ugo Pincelli Calculations of electric dipole polarizabilities of polyatomic molecules 771--780 Jean-Claude Leclerc Hybrid Slater--Gaussian-type $1s$ orbitals for the $^1\Sigma$ ground state of H$_2$ and He . . . . . . . . . . . . 781--789 T. K. Lim Many-electron theory in the Waller--Hartree spin-free method . . . . 791--797 Lawrence L. Lohr, Jr. Hybrid orbitals and the Runge--Lenz vector . . . . . . . . . . . . . . . . . 799--809 Manijeh Mohraz and Lawrence L. Lohr, Jr. A comparison of orthogonalized plane wave and augmented plane wave methods for calculating photodetachment cross-sections . . . . . . . . . . . . . 811--835 Z. B. Rudzikas and J. M. Kaniauskas Generalized spherical functions in the theory of many-electron atoms . . . . . 837--852 James S. Sims and Stanley A. Hagstrom and John R. Rumble, Jr. Combined CI--HY studies of atomic states. IV. The four lowest $^1$S and four lowest $^1$P states of He and the lowest $^1$S and $^1$P states of H$^{-1}$ . . . . . . . . . . . . . . . . 853--866 Syndey G. Davison and E-Ni Foo Energy bands of $sp$-hybrid crystals in the many-neighbor approximation . . . . 867--872 H. Kleindienst and W. Altmann I. Lineare Fehlerminimisierung Ein Verfahren zur Eigenwertberechnung bei Schrödinger-Operatoren. (German) [I. Linear error minimization: a method for the eigenvalue calculation of Schrödinger operators] . . . . . . . . . . . . . . . 873--885 H. Kleindienst and E. Baumgarten and W. Altmann II. Eigenwertberechnung beim Dreikörperproblem. (German) [II. Eigenvalue calculation in the two-body problem] . . . . . . . . . . . . . . . . 887--899 R. Lochmann Crystal calculation using the PCILO method . . . . . . . . . . . . . . . . . 901--908 R. Lochmann and T. Weller Calculation of intermolecular interactions within the PCILO framework 909--916 A. Toyota and T. Tanaka and T. Nakajima The instabilities of the Hartree--Fock solutions and the lattice instabilities for conjugated hydrocarbons: The bond-order and bond-length alternations 917--935 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
E. S. Kryachko and Yu. A. Kruglyak On the solution of the $N$-completeness problem . . . . . . . . . . . . . . . . 937--940 V. A. Kuprievich and V. E. Klymenko Computation scheme for optimizing multiconfigurational wave-functions . . 941--949 W. Witschel Generating functions for oscillator matrix elements . . . . . . . . . . . . 951--954 Haven S. Aldrich and John Aiken and L. Chopin Cusachs Radial moment analysis of isovalent hybridization in N$_2$ . . . . . . . . . 955--960 I. Mayer and M. Kertész A comparison of different DODS methods when the number of electrons increases 961--966 J. Patrick Tatum Angular correlation of electrons in the ground state of helium . . . . . . . . . 967--974 M. S. Gopinathan On the hypervirial theorem and the scaling problem . . . . . . . . . . . . 975--983 R. Behling and A. Bongers and T. Küpper Upper and lower bounds to critical values of the Hartree operator . . . . . 985--992 V. Kothekar Molecular orbital interpretation of isomer shifts and quadrupole splitting of the Mössbauer $\gamma$-line in the compounds of antimony and tin . . . . . 993--1005 Nelson H. F. Beebe On the Symmetry of Filled Shells . . . . 1007--1010 N. Moiseyev and J. Katriel Stability, continuity, and symmetry of variational wave-functions . . . . . . . 1011--1023 Josip Hendekovi\'c Complex molecular orbital method: Open-shell theory . . . . . . . . . . . 1025--1035 Andre Julg and Francis Marinelli Halogénures alcalins: un mod\`ele incluant une délocalisation \`a courte distance: application \`a la stabilité relative des divers arrangements cristallins. (French) [Alkali halides: a model with a short delocalization distance: application to the relative stability of various crystalline arrangements] . . . . . . . . . . . . . 1037--1047 J. G. Leopold and M. Cohen and J. Katriel A study of Löwdin's criterion for completeness of basis sets . . . . . . . 1049--1056 Mario Raimondi and Massimo Simonetta The orthogonality problem in valence bond calculations . . . . . . . . . . . 1057--1059 A. Meunier and B. Levy and G. Berthier The N$^2$ problem in molecular CI calculations . . . . . . . . . . . . . . 1061--1070 A. G. Ritchie Electronic energies of the hydrogen molecule D$^\prime \Pi_u$ and B$^{\prime\prime} \Sigma$ states . . . . 1071--1073 R. R. Sharma Evaluations of two-center integrals using $\alpha$-functions . . . . . . . . 1075--1076 F. I. Muftakhova On calculation of energy states of polyatomic molecules and clusters in a solid . . . . . . . . . . . . . . . . . 1077--1079 M. H. De A. Viccaro Symmetry property of Löwdin's ``alpha'' function . . . . . . . . . . . . . . . . 1081--1082 J. Vojtík and J. Fi\vser Time reversal and spin-adapted wave-functions . . . . . . . . . . . . . 1083--1085 B. W. N. Lo and Y. A. Ang Calculation of the $G(a)$ auxiliary function in Gaussian orbit--orbit integrals . . . . . . . . . . . . . . . 1087--1088 Anonymous Announcements . . . . . . . . . . . . . 1089--1090 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
President Robert Q. Marston Welcoming remarks . . . . . . . . . . . 1--1 K. Laki Twenty years a-growing with Albert Szent-Györgyi . . . . . . . . . . . . . . 3--5 Albert Szent-Györgyi Some reminiscences of my life as a scientist . . . . . . . . . . . . . . . 7--12 V. Renugopalakrishnan and D. W. Urry Conformational energy calculations demonstrating the $\beta$ turn and other secondary structural features in the repeat pentapeptide of elastin . . . . . 13--19 Laura Eisenstein Molecular tunneling in heme proteins . . 21--27 B. Pullman and P. H. Courriere Quantum-mechanical studies on the conformation of sphingomyelins . . . . . 29--38 Paul G. Seybold Why are there four bases in DNA? . . . . 39--43 Albert Szent-Györgyi The electronic theory of cancer . . . . 45--50 Koloman Laki and J\`anos Ladik A note on the ``electronic theory'' of cancer . . . . . . . . . . . . . . . . . 51--57 S. F. Abdulnur The interactions of glyoxals with proteins and DNA in relation to cancer 59--64 Jay M. Enoch Vertebrate photoreceptor orientation . . 65--88 Chen-An Chin and Pill-Soon Song Configuration analysis of the electronic excitation in photobiological receptors 89--98 H. J. R. Weintraub and M.-D. Tsai and S. R. Byrn and C.-J. Chang and H. G. Floss Conformational analysis of pyridoxal amino acid Schiff's bases . . . . . . . 99--105 D. W. Urry and M. M. Long and L. W. Mitchell New polypeptide conformations and their roles in molecular diseases of the vascular wall . . . . . . . . . . . . . 107--118 Tetsuro Oie and Gerald M. Maggiora and Ralph E. Christoffersen Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules . . . . . . . . . . . . . . . 119--133 Harel Weinstein and David Chou and Sungzong Kang and Carl Lynn Johnson and Jack Peter Green Reactivity characteristics of large molecules and their biological activity: Indolealkylamines on the LSD/serotonin receptor . . . . . . . . . . . . . . . . 135--150 Konrad Colbow and R. P. Dunyluk Energy transfer in photosynthesis . . . 151--159 Daniel A. Kleier and Steve Scheiner and William N. Lipscomb Comments on orbital steering . . . . . . 161--169 R. H. Davies and R. D. Bagnall and W. Bell and W. G. M. Jones The hydrogen bond proton donor properties of volatile halogenated hydrocarbons and ethers and their mode of action in anaesthesia . . . . . . . . 171--185 Joyce J. Kaufman Molecular neurotransmitter disorders --- theoretical and chemicophysical approach to their understanding and treatment . . 187--215 Edmond J. Gabbay A rational approach to the synthesis of template inhibitory antitumor drugs . . 217--229 E. G. Bradford and Paul Westhaus Effective valence-shell Hamiltonians generated by canonical transformations 231--236 János Ladik Energy-band structure and charge transfer in biopolymers . . . . . . . . 237--246 George E. Bass and James E. Chenevey Irradiation induced rate enhancements for the LDH-pyruvate reaction . . . . . 247--250 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
John A. Pople and J. Stephen Binkley and Rolf Seeger Theoretical models incorporating electron correlation . . . . . . . . . . 1--19 Ernest R. Davidson and Larilyn Zeller Stenkamp SCF methods for excited states . . . . . 21--31 Isaiah Shavitt and Bruce J. Rosenberg and Surat Palalikit Comparison of configuration interaction expansions based on different orbital transformations . . . . . . . . . . . . 33--46 Herbert E. Popkie and Joyce J. Kaufman Molecular Calculations with the MODPOT, VRDO, and MODPOT/VRDO Procedures I. HF, F$_2$, HCl, Cl$_2$, Formamide, Pyrrole, Pyridine, and Nitrobenzene . . . . . . . 47--57 A. Pullman and H. Berthod and N. Gresh Cation-ligand interactions: ab initio SCF studies of the binding properties of alkali, alkaline-earth, and ammonium ions . . . . . . . . . . . . . . . . . . 59--76 Phil Pendergast and Edward F. Hayes and Richard C. Liedtke and Maurice E. Schwartz and Stephen Rothenberg and Peter A. Kollman MOLE: A system for quantum chemistry. II. Recent developments . . . . . . . . 77--83 Colin Thomson The electronic structure of unstable intermediates. VI. the electronic structure of AlCN, AlNC, PCN, and PNC and comparison with their 1st-row analogues . . . . . . . . . . . . . . . 85--90 W. H. E. Schwarz and T. C. Chang Multiconfiguration wave functions for highly excited states by the Generalized Brillouin Theorem method . . . . . . . . 91--97 J. M. André and J. Delhalle and C. Demanet and M. E. Lambert-Gerard A floating spherical Gaussian orbital model for polymers: I. General formalism and computational procedure . . . . . . 99--105 Josef Michl $\pi$-Electron systems: Recent developments in electronic spectroscopy and the PPP model . . . . . . . . . . . 107--117 Donald R. Beck and Cleanthes A. Nicolaides Theory and calculation of excited-state wave functions and properties . . . . . 119--134 A. E. S. Green and G. J. Kutcher Some observations on atomic independent-particle models . . . . . . 135--140 J. C. Slater and J. W. D. Connolly Remarks on the overlapping-sphere method for molecular orbitals . . . . . . . . . 141--146 K. H. Johnson and R. P. Messmer Recent applications of the SCF--X$\alpha$ scattered-wave method to systems of catalytic and biocatalytic importance . . . . . . . . . . . . . . . 147--153 Hideo Sambe and Ronald H. Felton Connection between the X$\alpha$ method and ligand field theory . . . . . . . . 155--158 Cary Y. Yang and K. H. Johnson Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF--X$\alpha$ scattered-wave method . . 159--165 F. Herman and W. E. Rudge and I. P. Batra and B. I. Bennett Orbital charge distributions for the TCNQ and TTF molecules . . . . . . . . . 167--181 R. P. Messmer and D. R. Salahub Recent applications of the SCF--X$\alpha$--SW method to some inorganic systems . . . . . . . . . . . 183--191 C. H. Li Calculation of dipole moments for diatomic molecules with multiple-scattering X$\alpha$ wave functions . . . . . . . . . . . . . . . 193--202 Edmond Weislinger Nonadditive triple-dipole interaction in D$_{3h}$ configuration by variational method: Results of a hard-sphere model and a confined model . . . . . . . . . . 203--212 John W. Mintmire and John R. Sabin Intermolecular potential studies of hydrogen-molecule interactions with rare-gas atoms . . . . . . . . . . . . . 213--221 William C. Stwalley and Warren T. Zemke The radiative properties of long-range molecules . . . . . . . . . . . . . . . 223--225 T. Morovi\'c and B. Fricke and A. Rosén and D. E. Ellis The problem of noncharacteristic quasimolecular X-rays in heavy ion collision . . . . . . . . . . . . . . . 227--230 K. Blum and H. Kleinpoppen Coherent and incoherent excitation of atoms by electron impact . . . . . . . . 231--238 Donald G. Truhlar Quasiclassical predictions of final vibrational state distributions in reactive and nonreactive collisions . . 239--250 Joseph C. Y. Chen and Yim Tin Lee Eikonal approximation for intermediate-energy atomic collisions 251--258 David A. Micha Operator formalisms of reactive molecular scattering . . . . . . . . . . 259--266 R. B. Bernstein Information-theoretic analysis of rotational distributions from quantal and quasiclassical computations of reactive and nonreactive scattering . . 267--276 Jean-Robert Buchler and William R. Yueh Compton scattering in a degenerate electron gas . . . . . . . . . . . . . . 277--282 A. Barry Kunz and M. P. Guse and R. J. Blint On the adsorption of hydrogen by supported transition-metal catalysts and MgO . . . . . . . . . . . . . . . . . . 283--288 J. B. Danese and J. R. Schrieffer Chemisorption bonding and catalysis . . 289--295 David A. Liberman Equation of state of molecular hydrogen at high pressure . . . . . . . . . . . . 297--303 P. Csavinszky A variational principle for the potential of impurity ions in semiconductors with spatially variable dielectric constants . . . . . . . . . . 305--311 Cary Y. Yang and Sohrab Rabii Hydrogen effect in lead selenide . . . . 313--318 Ilyas Absar and A. J. Coleman Reduced Hamiltonian orbitals. I. A new approach to the many-electron problem 319--330 Henry Kurtz and George Purvis and Yngve Öhrn Calculation of the amplitudes to the electron propagator from a minimal basis CI calculation on N$_2$ . . . . . . . . 331--336 P. W. Langhoff and A. J. Hernandez On the Brueckner and Goldstone forms of the linked-cluster theorem . . . . . . . 337--351 Piotr Froelich and Erkki Brändas Calculation of resonance widths via $L^2$ expansion techniques . . . . . . . 353--357 William P. Reinhardt Method of complex coordinates: application to the Stark effect in hydrogen . . . . . . . . . . . . . . . . 359--367 Orville W. Day and George S. Handler Multipole moments in Thomas--Fermi theory . . . . . . . . . . . . . . . . . 369--373 W. C. Schieve Generalized entropy: Its properties . . 375--382 A. Zunger and A. J. Freeman Combined Fourier transform and discrete variational method approach to the self-consistent solution of the electronic band structure problem within the local density formalism . . . . . . 383--403 J. S. Faulkner Electronic states in disordered alloys. II. Results for real solids . . . . . . 405--415 B. H. Brandow Theory of Mott insulators . . . . . . . 417--434 Bernd T. Matthias Symmetries of superconducting sulfides 435--436 Anonymous Masthead . . . . . . . . . . . . . . . . iv--iv
Nikolaj F. Stepanov and Vladimir I. Pupyshev Errors in molecular integrals: An influence on RHF energy values . . . . . 1--15 C. L. Roy and S. K. Tripathy Generalized existence conditions for surface states of a semi-infinite Kronig--Penney crystal . . . . . . . . . 17--20 T. Kwiatkowski and S. Olszewski and A. Wierzbicki Cubic harmonics in Cartesian coordinates 21--47 Jordi Porta A model for the helix--coil transition of DNA . . . . . . . . . . . . . . . . . 49--57 Frank Javor and Gerald F. Thomas and Stuart M. Rothstein Reduced local energy as a criterion for the accuracy of approximate H$_2$ wave-functions . . . . . . . . . . . . . 59--71 S. P. So and W. G. Richards A theoretical study of the vibrational structure in the transition of PH$_2$ 73--79 Edward W. Stuebing and John H. Weare and Robert G. Parr Discontinuous approximate molecular electronic wave-functions . . . . . . . 81--102 Evan Harris Walker Quantum mechanical tunneling in synaptic and ephaptic transmission . . . . . . . 103--127 Hendrik F. Hameka and E. Nòrby Svendsen A variational method for calculating dynamic polarizabilities . . . . . . . . 129--135 R. Daudel and J. D. Goddard and I. G. Csizmadia A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first-row hydrides . . . . . . . . . . . 137--147 R. G. Selsby and C. Machin and M. L. Hernandez A semi-empirical MO theory for ionization potentials and electron affinities . . . . . . . . . . . . . . . 149--161 K. Yonei and J. Goodisman Accurate Thomas--Fermi--Dirac calculations for diatomic systems . . . 163--178 J. D. Memory A suggestion concerning the role of the L-region in carcinogenesis by polycyclic hydrocarbons . . . . . . . . . . . . . . 179--179 Joyce J. Kaufman and Ellen Kerman Conformational profile of nalorphine by PCILO calculations . . . . . . . . . . . 181--184 Dennis Caldwell Book Review: \booktitleTheory of orientation and stereoselection. Author: Kenichi Fukui. Published by: Springer-Verlag, Berlin-Heidelberg-New York, 1975. Price: \$18.10. No. of pages: 134} . . . . . . . . . . . . . . 185--185 Anonymous Announcements . . . . . . . . . . . . . 187--187 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Harold V. McIntosh and Michael Hehenberger and Rodolfo Reyes-Sanchez Lattice dynamics with second-neighbor interactions. III. Green's matrix . . . 189--211 A. Liakus and G. A. Gallup A double self-consistent-field method for electron correlation: Applications to LiH, H$_2$O, and cyclopropane . . . . 213--231 Michal Jaszu\'nski and Andrzej J. Sadlej Analytic techniques for the coupled multiconfiguration SCF perturbation theory . . . . . . . . . . . . . . . . . 233--245 Grzegorz Cha\lasi\'nski and Bogumi\l Jeziorski and Krzysztof Szalewicz On the convergence properties of the Rayleigh--Schrödinger and the Hirschfelder--Silbey perturbation expansions for molecular interaction energies . . . . . . . . . . . . . . . . 247--257 J. Fabian and G. Tröger-Naake MO--LCAO-calculations on polymethines. V. PPP-type calculations and configuration analyses of simple prototype dyes in terms of molecular subsystems . . . . . . . . . . . . . . . 259--269 R. Carbó and J. M. Fornos and J. A. Hernández and F. Sanz Electrostatic corrections to extended Hückel theory . . . . . . . . . . . . . . 271--276 Luc Lathouwers Parseval's identity for biorthonormal systems . . . . . . . . . . . . . . . . 277--281 G. Howat and M. Trsic and O. Goscinski Geometric approximation for molecular polarizabiities . . . . . . . . . . . . 283--292 R. Lochmann Calculation of intermolecular interactions within the PCILO framework using fixed wave-functions . . . . . . . 293--300 A. Hardisson and R. Lefebvre and F. Mauricio and S. Velasco The interference in the decay of two $\frac{1}{2}$ spins in a molecular medium, studied by the Nakajima--Zwanzig technique . . . . . . . . . . . . . . . 301--315 H. Ågren and S. Svensson and U. I. Wahlgren A basis set investigation for the oxygen 1s ionization potential in H$_2$O . . . 317--324 M. Blakemore and G. A. Evans and J. Hyslop A numerical integration scheme for iterative calculations on atomic systems 325--339 T. K. Lim The role of double antisymmetrization 341--348 J. Delhalle and S. Delhalle Computation of the electronic density of states distributions of stereoregular polymers . . . . . . . . . . . . . . . . 349--358 M. R. Kibler and G. Grenet Clebsch--Gordan coefficients for chains of groups of interest in quantum chemistry. II. The chain ${\rm SU}(2) \supset D^\prime_\infty \supset D^\prime_4 \supset D^\prime_2$ . . . . . 359--379 Anonymous Announcement . . . . . . . . . . . . . . 380--380 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Duprez-Quesnoit Etude Quantique du Pouvoir Rotatoire Naturel et de la Biréfringence Gyrotropique dans un Cristal . . . . . . 381--391 T. K. Lim The symmetric groups and the Waller--Hartree spin-free method . . . . 393--398 Thomas D. Bouman and Charles D. Duncan and Carl Trindle Group theory and reaction mechanisms: Permutation theoretic prediction and computational support for pseudorotation modes in C$_2$H and C$_5$H rearrangements . . . . . . . . . . . . . 399--413 M. Sanchez and R. Daudel and P. D. Dacre and R. McWeeny and S. Kwun and C. Valdemoro Using group (or Loge) functions to explore the transferability of chemical bonds . . . . . . . . . . . . . . . . . 415--425 R. Lochmann and H.-J. Hofmann PCILO Calculations on charge transfer complexes . . . . . . . . . . . . . . . 427--433 R. C. Rastogi and N. K. Ray The floating spherical Gaussian orbital model and shape of B$_2$H$_5$ ion . . . 435--440 Roy Kari and Imre G. Csizmadia The energetic effects of $p$, $d$, and $f$ Gaussian polarization functions on closed-shell AH$_n$ oxygen and sulfur hydrides . . . . . . . . . . . . . . . . 441--450 G. Hadinger and N. Bessis and G. Bessis Matrix elements and their selection rules from ladder operator considerations . . . . . . . . . . . . . 451--472 O. Tapia and E. Poulain Environmental effects on hydrogen bonded systems: A quantum chemical study of proton relay model systems . . . . . . . 473--484 Joyce J. Kaufman and Walter S. Koski and David Peat A systems and control theoretic approach to dynamic neurotransmitter balance: Normal, abnormal, and ``catastrophic'' 485--503 Jaroslav Koutecký and Alexandre Laforgue Second quantization for systems with a constant number of particles in the Dirac notation . . . . . . . . . . . . . 505--523 Anonymous Announcements . . . . . . . . . . . . . 524--524 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Sambhu Datta and F. S. Richardson Magneto-optical properties of a spinless particle moving in a harmonic potential 525--542 I. B. Bersuker and S. S. Budnikov and B. A. Leizerov Semi-quantitative and semi-empirical versions in the quasi-relativistic SCF--MO--LCAO methods: Numerical calculations for (PtCl$_6$)$^{2-}$ . . . 543--559 A. Schmelzer Equivalent spherical harmonics . . . . . 561--576 Eugene S. Kryachko Permutational symmetry of reduced density matrices . . . . . . . . . . . . 577--589 John C. Schug and Byron H. Lengsfield and Dana A. Brewer Calculation of molecular electronic spectra by projected-unrestricted Hartree--Fock theory . . . . . . . . . . 591--604 E. E. Weltin Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. II. Real STOS for first row atoms . . . . . . . . 605--611 Michel Dupuis and Harry F. King Molecular symmetry and closed-shell SCF calculations. I . . . . . . . . . . . . 613--625 C. Trindle and S. N. Datta and T. D. Bouman Nonrigid molecule effects on the energy levels of XeF$_6$ . . . . . . . . . . . 627--664 R. Daudel and M. E. Stephens and I. G. Csizmadia and C. Kozmutza and E. Kapuy and J. D. Goddard Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides . . . . . . . . 665--683 G. S. Chandler Hulthén and Slater type $2d$ functions in some excited configurations of sulphur and phosphorus . . . . . . . . . . . . . 685--694 H. T. Toivonen and P. Pyykkö Relativistic molecular orbitals for the double group D$_{3h}$ . . . . . . . . . 695--700 A. Pullman and A-M. Armbruster Erratum . . . . . . . . . . . . . . . . 701--701 Anonymous Announcements . . . . . . . . . . . . . 703--703 Anonymous Announcements . . . . . . . . . . . . . 704--704 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. P. Figeys and P. Geerlings and C. Van Alsenoy Rotational invariance of INDO theories including $d$-orbitals into the basis set . . . . . . . . . . . . . . . . . . 705--713 Eduardo V. Ludeña Atomic SCF loge localized wave functions 715--723 M. P. Guse and R. J. Blint and A. B. Kunz Potential energy curves for NiH and NiH$_2$ . . . . . . . . . . . . . . . . 725--732 Lawrence V. Haley and Hendrik F. Hameka Calculation of molecular electric polarizabilities and dipole moments. II. The LiH molecule . . . . . . . . . . . . 733--741 K. H. Thunemann and J. Römelt and S. D. Peyerimhoff and R. J. Buenker A study of the convergence in iterative natural orbital procedures . . . . . . . 743--752 K. K. Sharma Additivity model for calculations of UHF spin densities and charge densities in some methyl-substituted radical anions 753--758 S. C. Mathur and D. C. Singh and B. Kumar and S. Mitra Two-parameter $\omega$-technique for MO calculations . . . . . . . . . . . . . . 759--766 Alan Hinchliffe The electronic structure and properties of pyrazine, its cation, and anion . . . 767--773 G. A. Petersson The pairwise correlated generalized valence bond model of electronic structure. II. A simple physical model for electron correlation . . . . . . . . 775--812 J. Paldus and B. G. Adams and J. \vCí\vzek Application of graphical methods of spin algebras to limited CI approaches. I. Closed shell case . . . . . . . . . . . 813--848 B. G. Adams and J. Paldus and J. \vCí\vzek Application of graphical methods of spin algebras to limited CI approaches. II. A simple open shell case . . . . . . . . . 849--867 Bernard J. Laurenzi and Alan Flamberg Electronic computation of first-order wave functions using Green's functions 869--880 Saul T. Epstein Perturbation theory within the variation method . . . . . . . . . . . . . . . . . 881--884 J. W. Johnson and R. D. Poshusta Lower bound molecular orbitals for H, HeH$^{++}$, and H . . . . . . . . . . . 885--894 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Jean-Louis Calais and Osvaldo Goscinski Preface . . . . . . . . . . . . . . . . 895--895 L. Jansen P.-O. Löwdin's scientific and other activities . . . . . . . . . . . . . . . 897--905 A. J. Coleman The convex structure of electrons . . . 907--916 Richard J. S. Crossley On Löwdin's projection operators for angular momentum. I . . . . . . . . . . 917--929 D. Grau An application of the Brillouin--Löwdin perturbation expansion: Lower bounds to the energy eigenvalues of the rigid rotator in an electric field . . . . . . 931--941 Bruno Klahn and Werner A. Bingel Completeness and linear independence of basis sets used in quantum chemistry . . 943--957 Paul E. S. Wormer and Fred Mulder and Ad Van Der Avoird Quantum theoretical calculations of van der Waals interactions between molecules. Anisotropic long range interactions . . . . . . . . . . . . . . 959--970 Jack Simons A survey of some theoretical studies of negative ions . . . . . . . . . . . . . 971--978 A. Hardisson and F. Mauricio and S. Velasco Absorption line shape of two coupled oscillators decaying in two different mediums . . . . . . . . . . . . . . . . 979--989 Peter Linz and Tien Chi Chen Exact eigenvalues for the Coulomb potential with cut-off . . . . . . . . . 991--1000 Leon L. Combs A linear combination of molecular orbital formalism . . . . . . . . . . . 1001--1004 Joyce J. Kaufman and Herbert E. Popkie and Harry J. T. Preston Ab-initio and approximately rigorous calculations on small, medium, and large systems . . . . . . . . . . . . . . . . 1005--1015 Henryk Chojnacki and Zbigniew Laskowski Dynamic potential barrier and tunneling 1017--1020 M. Dugay and G. Debarge AMOS and insulator-to-metal transitions 1021--1033 F. M. Mueller and H. W. Myron Point-group symmetry and transition metal superconductivity: Nb Mo Tc alloys 1035--1041 Harrison Shull Book Review: \booktitleQuantum science. Methods and structure. Edited by J.-L. Calais, O. Goscinski, J. Linderberg, and Y. Öhrn. Plenum Press, New York, 1976. 595 pages. Price: \$49.50} . . . . . . . 1043--1043 Harrison Shull Book Review: \booktitleQuantum mechanics of molecular conformations. Edited by Bernard Pullman. John Wiley & Sons, London, 1976. 412 pages. Price: \pounds 16.00 (\$30.00)} . . . . . . . . . . . . 1045--1045 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. P. Roy and A. Gupta and P. K. Mukherjee Coupled Hartree--Fock calculation of static dipole polarizations of open-shell ions . . . . . . . . . . . . 1--9 K. A. Chao and F. A. Oliveira and R. O. De Cerqueira and Norberto Majlis The AMO method at small internuclear distances . . . . . . . . . . . . . . . 11--17 Noboru Suzuki Generalized Jansen's perturbation theory for exchange interactions between aroms or molecules . . . . . . . . . . . . . . 19--28 Franco Biondi and Oriano Salvetti and A. Go\l\kebiewski Formulas for evaluation of expectation values of monoelectric operators with modified Gaussian functions . . . . . . 29--34 M. K. Ali and William J. Meath On the convergence of one centre partial wave treatments for diatomic molecules. H ($1s \sigma_g$) and Coulomb versus electron exchange intermolecular forces 35--59 Philip George and Mendel Trachtman and Alistair M. Brett and Charles W. Bock Correlation energy contributions to reaction heats . . . . . . . . . . . . . 61--81 Richard E. Brown and S. Larsson Correlation effects to the expectation values of atomic systems . . . . . . . . 83--92 P. Lazzeretti and R. Zanasi Calculations of the magnetic shielding constants of heavy nuclei in polyatomic molecules . . . . . . . . . . . . . . . 93--103 S. R. Gardre and P. T. Narasimhan Electron momentum distributions from valence-bond wave functions . . . . . . 105--113 D. Gervy and G. Verhaegen Simplified methods for ab initio calculations. The valence states of CH$_2$ and CH . . . . . . . . . . . . . 115--131 John D. Goddard and Imre G. Czizmadia A study of molecular one-electron properties in terms of localized molecular orbital components . . . . . . 133--143 Lalit Kumar and Hendrik J. Monkhorst and Jens Oddershede Electronic-structure studies of solides. V. Rigorous Hartree--Fock treatment of metallic hydrogen using a plane-wave basis . . . . . . . . . . . . . . . . . 145--160 Jan Linderberg and Yngve Öhrn State vectors and propagators in many-electron theory. A unified approach 161--191 Sharon Cherng and Paul Westhaus A note on the importance of $d$ orbitals in the calculation of effective interactions and the excitation spectra of atoms and molecules . . . . . . . . . 193--205 J. Mrozek and A. Go\l\kebiewski SCF scheme for excited states and analysis of the orbital relaxation effect for H$_2$O and FNO . . . . . . . 207--213 D. N. Nanda and P. T. Narasimhan On invariance requirements in approximate SCF MO Theory . . . . . . . 215--223 R. D. Poshusta Tetrahedral Gaussian Lobe Functions . . 225--226 Jack Simons A Note on Differences Between Operator-Level and Function-Level Equations of Motion . . . . . . . . . . 227--229 Ragnar Ahlberg Book Review: \booktitleHandbook of atomic data. S. Fraga, I. Karwowski, and K. M. S. Sexena. Elsevier Scientific Publishing Company, Amsterdam, Oxford, New York, 1976. 551 pp. Price: \$74} . . 231--231 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Y. U. E. Perlin and S. H. N. Gifeisman and Pham Van Quyet Perturbation theory in the path-integral representation and its application to some simple quantum systems . . . . . . 233--246 P. G. Mezey and K. Yates and G. Theodorakopoulos and I. G. Csizmadia Uniform quality Gaussian basis sets for organo-silicon compounds . . . . . . . . 247--254 D. J. Klein Variational localized-site cluster expansions. VI. General theory revisited 255--271 M. A. Garcíaa-bach and D. J. Klein Variational localized-site cluster expansions. VII. Higher ansätze and the linear Heisenberg model . . . . . . . . 273--289 D. J. Klein and M. A. García-Bach Variational localized-site cluster expansions. VIII. Projection of spin symmetries . . . . . . . . . . . . . . . 291--303 M. Blakemore and G. A. Evans and J. Hyslop Variation--iteration solution of the Hartree--Fock equations for atomic systems . . . . . . . . . . . . . . . . 305--315 N. F. Stepanov On the Kashiwagi--Sasaki generalization of the Löwdin orthogonalization and the inverse vibrational problem . . . . . . 317--326 V. A. Kuprievich and V. E. Klymenko Modified one-electron Hamiltonian method in the MC SCF theory . . . . . . . . . . 327--334 P. Csavinszky Investigation of the convergence of an expansion of the screening-charge density for impurity ions in semiconductors . . . . . . . . . . . . . 335--342 Carlos F. Bunge Reduced first order density matrix for the Be ground state . . . . . . . . . . 343--353 Alan C. Hopkinson and Min H. Lien and Keith Yates and Imre G. Csizmadia A non-empirical molecular orbital study of valence tautomers of C$_2$H$_3$N . . 355--368 Ruben Pauncz Branching diagram and Serber-type spin functions. Algorithms for their construction and special properties . . 369--382 Diana Guenzburger and Bruno Maffeo and Sven Larsson Electronic structure calculation of [Fe(CN)$_6$]$^{-3}$ by the SCF--MS X$\alpha$ method: Study of optical transitions, X-ray photoelectron spectrum, and Mössbauer isomer shifts . . 383--396 Flemming Jòrgensen Orthonormalization, polar decomposition, and transformation to an effective Hamiltonian . . . . . . . . . . . . . . 397--426 Gene Barnett Comments on excited state polarizabilities of molecules . . . . . 427--429 Anonymous Announcement . . . . . . . . . . . . . . 431--431 Anonymous Announcement . . . . . . . . . . . . . . 432--432 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Maria St\ke\'slicka and B. Stankiewicz Localized states in a simple cubic crystal via the next-nearest neighbor approximation . . . . . . . . . . . . . 433--441 Ragnar Ahlberg Convergence properties of generalized inner projections to dynamic polarizabilities . . . . . . . . . . . . 443--447 Hiroshi Kashiwagi and Toshikazu Takada Test of an integral approximation scheme based on semiorthogonalized orbitals in LCAO SCF MO CI calculations of naphthalene . . . . . . . . . . . . . . 449--456 E. König and S. Kremer The concept of fractional parentage for arbitrary molecular point groups . . . . 457--469 Harry J. T. Preston and Joyce J. Kaufman MS--X$\alpha$ calculations of the electron affinities and ionization potentials of some heavy metals and their hydrides and fluorides . . . . . . 471--484 G. V. Wolf and D. S. Farberov and V. P. Shirokovskii Vanadium monoxide energy-spectrum calculation using the augmented-plane-wave and Green's function methods . . . . . . . . . . . . 485--494 S. G. Christov Collision theory treatment of monomolecular and bimolecular gas reactions . . . . . . . . . . . . . . . 495--503 V. Kothekar and S. Dutta Molecular orbital calculations of metal ion interaction with nucleic acid bases. I. Binding of Cu(II) with adenine, guanine, uracil, and cytosine . . . . . 505--514 G. F. Tantardini and M. Simonetta Ab initio valence bond calculations. VII. HF, HF$^+$, and H$_2$F$^+$ . . . . 515--525 R. G. Selsby and Alec Grimison A semi-empirical MO theory for ionization potentials and electron affinities. II. Vertical and adiabatic values, benzenoid and nonbenzenoid aromatic hydrocarbons, and conjugated molecules with heteroatoms . . . . . . . 527--544 Alain Pellégatti Simple extended STO basis sets. Helium 545--547 Delano P. Chong and Yuuzi Takahata Perturbation corrections to Koopmans' theorem. IV. Energy-shifted perturbation theory . . . . . . . . . . . . . . . . . 549--559 S. R. Samanta and M. A. Ali Perturbation treatment of the Hartree--Fock equations of $1s 2p 3s$ $^4P^\theta$ state of the lithium isoelectronic sequence . . . . . . . . . 561--568 P. N. Careless and D. Hyatt and L. Stanton Removal of singularities in the numerical integrals for an STO basis set 569--578 B. Lévy and G. Berthier Relationship between orthogonalization and orbital localization procedures . . 579--590 Anonymous Announcements . . . . . . . . . . . . . 591--591 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hsing Hua Huang and Ali H. Pakiari Floating spherical Gaussian orbital open-shell calculations on the four-electron H$_4$ system . . . . . . . 593--608 Stephen Wilson Diagrammatic perturbation theory: Potential curves for the ground state of the carbon monoxide molecule . . . . . . 609--622 Kathleen Collard and George G. Hall Orthogonal trajectories of the electron density . . . . . . . . . . . . . . . . 623--637 B. Guha Niyogi and D. C. Mukherjee and A. B. Sannigrahi Effect of semi-empirical parameters on the simple random-phase approximation calculations of conjugated hydrocarbons 639--654 Jens Oddershede and Poul J\orgensen and Nelson H. F. Beebe Determination of Excitation Energies and Transition Moments in a Second Order Polarization Propagator Approach. Application to the $Be$ Atom and the $CH^+$ Molecule . . . . . . . . . . . . 655--670 K. A. R. Sundaram Srinivasan Conformational energy map for a pair of peptide units using the bond polarisability method . . . . . . . . . 671--681 Nelson H. F. Beebe and Jan Linderberg Simplifications in the generation and transformation of two-electron integrals in molecular calculations . . . . . . . 683--705 Nelson H. F. Beebe and Jan Linderberg Simplifications in the Two-Electron Integral Array in Molecular Calculations 683--705 Marcy E. Rosenkrantz and Daniel D. Konowalow The MT X$\alpha_R$ method. The determination and use of ``molecular'' $\alpha$ values in molecular multiple scattering X$\alpha$ calculations . . . 707--719 H. Essén The physics of the Born--Oppenheimer approximation . . . . . . . . . . . . . 721--735 Rodney J. Bartlett and Stephen Wilson and David M. Silver Third-order many-body perturbation theory for the ground state of the carbon monoxide molecule . . . . . . . . 737--757 N. Moiseyev and J. Katriel and C. Trindle A weakly bound, quantum-mechanical Buridan's ass . . . . . . . . . . . . . 759--763 D. Firsht and B. T. Pickup On convergence in many-shell SCF theory 765--776 W. Kutzelnigg and A. Meunier and B. Lévy and G. Berthier On the dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons 777--779 J. Hendekovi\'c Hermitian form of the secular equation in the complex molecular orbitals method 781--783 Anonymous Announcements . . . . . . . . . . . . . 784--784 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
G. Kne\vzevi\'c and M. Marinkovi\'c and B. To\vsi\'c On some specific properties of systems endowed with dipole--dipole interactions 785--794 R. Lochmann Problems of the calculation of intermolecular interactions on complexes with strong delocalized $\pi$-bonds within the PCILO framework . . . . . . . 795--803 Th. Weller PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms . . . . . . . . . . . . . . . . . 805--811 S. Noor Mohammad Selected valence electron SCF MO calculations on alkali metal diatomics 813--825 Peter Scharfenberg A new algorithm for the symmetric (Löwdin) orthonormalization . . . . . . . 827--839 R. Lochmann PCILO calculations on hydrogen bonded complexes . . . . . . . . . . . . . . . 841--850 R. Lochmann Calculation of molecular crystals within the PCILOCC framework . . . . . . . . . 851--858 Kiyoshi Nishikawa Exact calculations of Franck--Condon overlaps and of matrix elements of some potentials by means of the coherent state representation . . . . . . . . . . 859--873 J. \vCí\vzek and J. Paldus An algebraic approach to bound states of simple one-electron systems . . . . . . 875--896 M. K. Ali and W. J. Meath On the convergence of one-centre partial wave treatments for diatomic molecules. II. Heteronuclear one-electron diatomic molecules using the $1s\sigma$, $2s\sigma$, $3s\sigma$, $2p\sigma$, $3p\sigma$, and $3p\sigma$ states of HeH$^{++}$ as models . . . . . . . . . . 897--914 N. I. Lazukova and V. A. Gubanov and V. G. Mokerov Electronic absorption spectra of V$_2$O$_5$ . . . . . . . . . . . . . . . 915--923 D. K. Rai and J. Ladik Breit-type three-electron equation in the Pauli approximation . . . . . . . . 925--935 Herbert E. Popkie and Joyce J. Kaufman Molecular calculations with the MODPOT, VRDDO, and MODPOT /VRDDO procedures. IV. Boron hydrides and carboranes . . . . . 937--961 G. Howat and M. Trsic and O. Goscinski Differential scaling of $\sigma$ and $\pi$ orbitals, and the geometric approximation for molecular polarizabilities . . . . . . . . . . . . 963--965 Leon L. Combs Book Review: \booktitleElectron Correlation in Small Molecules. A. C. Hurley. Academic Press, London, England, 1976. VIII + 276 pp. Price: \pounds 10.50 . . . . . . . . . . . . . . . . . 967--967 Leon L. Combs Book Review: \booktitleIntroduction to the Electron Theory of Small Molecules. A. C. Hurley. Academic Press, London, England, 1976. X + 329 pp. Price: \pounds 12.00 . . . . . . . . . . . . . 967--968 Anonymous Announcements . . . . . . . . . . . . . 969--969 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. G. Makhanek and V. S. Korolkov and A. F. Fedorov Laplace transform method in two-photon spectroscopy theory . . . . . . . . . . 971--983 F. A. Matsen and T. L. Welsher and B. Yurke Spin-free quantum chemistry. XIX. Particle-hole and pairing symmetries . . 985--999 F. A. Matsen and T. L. Welsher Spin-Free quantum chemistry. XX. The alternancy quantum number . . . . . . . 1001--1015 E. König and S. Kremer Irreducible tensor operator methods in strong-field coupling . . . . . . . . . 1017--1031 H. Kummer About the relationship between some necessary conditions for $N$-representability . . . . . . . . . . 1033--1038 John E. Harriman A comparison of geometric methods with other methods for the characterization of density matrices . . . . . . . . . . 1039--1048 Anonymous Announcement . . . . . . . . . . . . . . 1049--1049 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Albert Szent-Györgyi Welcoming remarks . . . . . . . . . . . 1--1 B. Pullman Contribution of quantum-mechanical computations to the elucidation of the solution structure of tRNA by NMR techniques . . . . . . . . . . . . . . . 3--10 M. Sundaralingam Non-Watson--Crick base pairs in ribonucleic acids . . . . . . . . . . . 11--23 D. W. Urry Polypeptide models for membrane permeation by cations and their relevance to biomembrane depolarization 25--41 Anil Saran and Chanchal K. Mitra and Bernard Pullman Molecular orbital studies on nucleoside Antibiotics. I. Conformation of C-C linked antibiotics, formycin and showdomycin . . . . . . . . . . . . . . 43--54 János Ladik and Sándor Suhai and Peter Otto and Thomas C. Collins Estimation of the band structure of DNA on the basis of an ab initio SCF LCAO band structure of polycytosine . . . . . 55--63 Tadayoshi Nakashima and John R. Jungck and Sidney W. Fox and E. Lederer and B. C. Das A test for randomness in peptides isolated from a thermal polyamino acid 65--72 Daniel A. Kleier and William N. Lipscomb Molecular orbital study of polypeptides. Conformational and electronic structure of polyglycine . . . . . . . . . . . . . 73--86 George R. Pack and Gilda H. Loew The origins of sequence specificity of ethidium nucleic acid intercalation . . 87--96 V. Renugopalakrishnan and A. Khaled and K. Okamoto and D. W. Urry Nuclear magnetic resonance and conformational energy calculations of repeat peptides of tropoelastin: Correlation of $^1$J($^{15}$N--$^1$H) with nonplanarity of peptide moiety . . 97--110 H. J. R. Weintraub Conformational energy calculations on anticonvulsant drugs . . . . . . . . . . 111--125 Arthur McB. Block and Elvira Cuevas and Ram S. Lamba Auxin structure--activity relationship. Preliminary results of studies of chemical control of an ecosystem in its steady state . . . . . . . . . . . . . . 127--133 Shlomo Nir and Ramon Garduño and Robert Rein and Yves Coeckelenbergh and Robert D. Macelroy and John T. Egan Display, manipulation, and simulation of macromolecules . . . . . . . . . . . . . 135--141 R. D. Harcourt Valence formulas for the Fe(II)O$_2$ linkage of oxyhemoglobin and cytochrome P-450-dependent mono--oxygenases . . . . 143--153 Arnold H. Nevis and Arun K. Majumdar State space representation of nerve excitation . . . . . . . . . . . . . . . 155--160 Donald B. Boyd MINDO/3 Study of $N$-Substituted Monocyclic $\beta$-Lactam Structures . . 161--167 R. Daudel Recent progress in chemical carcinogenesis . . . . . . . . . . . . . 169--177 Albert Szent-Györgyi Protein radicals, regulations, and cancer . . . . . . . . . . . . . . . . . 179--184 Per-Olov Löwdin Some current models of carcinogenesis 185--196 Ramon Garduño and Robert Rein and John T. Egan and Yves Coeckelenbergh and Robert D. Macelroy Purine-purine base pairs and the origin of transversion-type mutation . . . . . 197--204 Colin Thomson and David Provan and Susan Clark Quantum-mechanical investigations of unstable intermediates relevant to the mechanism of chemical carcinogenesis by $N$-alkylnitrosamines . . . . . . . . . 205--215 Suheil F. Abdulnur The interaction of methylglyoxal with methylamine and the triplet state . . . 217--223 Gilda H. Loew and Leonard M. Hjelmeland and Robert F. Kirchner Models for the enzymatically active state of cytochrome p-450 . . . . . . . 225--244 Hans-Dieter Höltje Interaction energy calculations on interactions between pharmacon models and ionic receptor site models . . . . . 245--252 Harel Weinstein and Roman Osman Models for molecular mechanisms in drug--receptor interactions. Serotonin and 5-hydroxyindole complexes with imidazolium cation . . . . . . . . . . . 253--268 Ramaswamy H. Sarma and Steven S. Danyluk Conformational properties of nucleic acids in solution . . . . . . . . . . . 269--276 S. J. Webb and R. Lee and M. E. Stoneham Possible viral involvement in human mammary carcinoma: A microwave and laser-Raman study . . . . . . . . . . . 277--284 M. Sundaralingam and N. Yathindra Probing possible left-and right-handed polynucleotide helical conformations from n-h plots. Glycosyl and backbone torsional variation on handedness of helix . . . . . . . . . . . . . . . . . 285--303 Pill-Soon Song and Chen-An Chin and Iwao Yamazaki and Hiroaki Baba Excited states of photobiological receptors. II. Chlorophylls, phytochrome, and stentorin . . . . . . . 305--315 Peter Politzer and Kenneth C. Daiker A comparative analysis of the electrostatic potentials of some polycyclic aromatic hydrocarbons . . . . 317--325 Alberte Pullman and Hél\`ene Berthod An ab initio study of a nucleoside: Uridine . . . . . . . . . . . . . . . . 327--336 Marie-Madeleine Rohmer and Michael Barry and Alain Dedieu and Alain Veillard End-on versus side-on coordination of dioxygen: An ab initio calculation for peroxotitaniumporphyrin . . . . . . . . 337--342 J. D. Petke and Ralph E. Christoffersen and Gerald M. Maggiora and Lester L. Shipman Ab initio calculations on large molecules using molecular fragments. SCF-MO-CI Studies on low-lying singlet and triplet states of pyrazine . . . . . 343--355 Richard E. Brown and Alfredo M. Simas and Roy E. Bruns A molecular orbital study of the chloramphenicol family of drugs: A preliminary report . . . . . . . . . . . 357--362 Laura Eisenstein Dynamics of CO binding to heme proteins 363--374 Joyce J. Kaufman Theoretical approaches to pharmacology 375--412 R. H. Davies A steady-state model of drug--receptor interaction in vivo applied to antagonists of the $\beta$-adrenergic receptor . . . . . . . . . . . . . . . . 413--442 Bruno Linder and David A. Rabenold On the attraction between linear chain molecules and the many-body problem . . 443--449 Peter Otto and Sándor Suhai and János Ladik Ab initio supermolecule study of charge transfer in the glyoxal--formamide and in the H$_2$ S--formamide systems . . . 451--457 Subhash V. Talekar Temperature dependence of activation energies for self-diffusion of water and of alkali ions in aqueous electrolyte solutions. A model for ion selective behavior of biological cells . . . . . . 459--469 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Anonymous Walter Heitler . . . . . . . . . . . . . 1--2 Anonymous Erich Hückel . . . . . . . . . . . . . . 3--3 Anonymous Lebenslauf von Friedrich Hund . . . . . 5--10 Carl-Henric Nauckhoff Introductory remarks . . . . . . . . . . 11--14 Harold P. Hanson Welcoming remarks . . . . . . . . . . . 15--16 E. Bright Wilson Impact of the Heitler-London hydrogen molecule paper on chemistry . . . . . . 17--28 Robert G. Parr Erich Hückel and Friedrich Hund --- Pioneers in quantum chemistry . . . . . 29--37 K. H. Johnson Spin-orbital electronegativity, the X$\alpha$ method, and reactivity at transition-metal interfaces . . . . . . 39--60 Manuel Braga and Sven Larsson Satellite intensities in ESCA spectra of Ti(IV) fluoro- and oxocomplexes calculated by the multiple scattering and INDO methods . . . . . . . . . . . . 61--69 O. Gunnarsson and J. Harris and R. O. Jones Molecular calculations using the muffin-tin orbital method . . . . . . . 71--74 J. L. Alves and M. L. De Siqueira Multiple scattering X$\alpha$ calculation of crystal field parameters for a divalent thulium impurity in calcium fluoride . . . . . . . . . . . . 75--79 Brett I. Dunlap and John W. D. Connolly and John R. Sabin On the applicability of LCAO-X $\alpha$ methods to molecules containing transition metal atoms: The nickel atom and nickel hydride . . . . . . . . . . . 81--87 James W. Davenport Multiple scattering theory of photoemission . . . . . . . . . . . . . 89--96 A. E. S. Green and R. H. Garvey and C. H. Jackman Analytic yield spectra for electrons on H$_2$ . . . . . . . . . . . . . . . . . 97--103 P. Csavinszky A variationally modified Thomas--Fermi approach to the repulsive potential between noble gas atoms and positive and negative ions of spherically symmetric electron configurations . . . . . . . . 105--117 M. Godefroid and J. J. Berger and G. Verhaegen Multiconfigurational transition state calculations of atomic oscillator strengths. The resonance transition of beryllium . . . . . . . . . . . . . . . 119--123 Fukashi Sasaki Effectiveness of configuration interaction calculations for large molecules . . . . . . . . . . . . . . . 125--130 Isaiah Shavitt Graph theoretical concepts for the unitary group approach to the many-electron correlation problem . . . 131--148 J. A. Pople and R. Seeger and R. Krishnan Variational configuration interaction methods and comparison with perturbation theory . . . . . . . . . . . . . . . . . 149--163 Rodney J. Bartlett and Isaiah Shavitt Determination of the size-consistency error in the single and double excitation configuration interaction model . . . . . . . . . . . . . . . . . 165--173 Rolf Manne The linked-diagram expansion of the ground state of a many-electron system: A time-independent derivation . . . . . 175--192 William H. Adams The Heitler-London description of the covalent bond in H$_2$ . . . . . . . . . 193--199 D. E. Ellis Moment-polarized relativistic potentials 201--205 Peter G. Burton Bond functions in CEPA-PNO computations of electronic structure. Basis set optimization studies in N$_2$ H$_2$. Application to ozone and the stability of the bound cyclic conformer of O$_3$ 207--213 Robert Lynn Coldwell Zero Monte Carlo error or quantum mechanics is easier . . . . . . . . . . 215--222 A. C. Hurley Group integration, projected basis functions, and correlation rules for linear molecules . . . . . . . . . . . . 223--228 G. L. Findley and K. Wittel and W. S. Felps and S. P. McGlynn Molecular Rydberg transitions. VIII. The geometry of ethylene in the R$_{1s}$ state . . . . . . . . . . . . . . . . . 229--243 D. L. Merrifield and N. S. Ostlund A rigid-rotor potential surface for the hydrogen molecule dimer . . . . . . . . 245--250 Mary Jane Shultz A canonical transformation method for the treatment of a strong coupling problem . . . . . . . . . . . . . . . . 251--257 Bòrge Bak and Henrik Svanholt Production of new compounds by vibrational dissociation . . . . . . . . 259--262 R. K. Nesbet Correlation effects in electron scattering and attachment by open-shell atoms . . . . . . . . . . . . . . . . . 263--269 H-J. Beyer and H. Kleinpoppen Fine structure and Stark shifts from anticrossing studies . . . . . . . . . . 271--287 Michael Hehenberger and Nils Elander Determination of resonance energies and nonradiative lifetimes of rotationally predissociating diatomic molecules: The B\,$^2\Sigma^-$ state of CH . . . . . . 289--293 Piotr Froelich and Michael Hehenberger and Erkki Brändas A note on the complex transformation method and the extended virial theorem for treating resonances in the continuous spectrum . . . . . . . . . . 295--299 P. W. Langhoff Applications of the Stieltjes--Tchebycheff procedure for atomic and molecular photoionization calculations in Hilbert space . . . . . 301--310 L. T. Redmon and J. C. Browne Sum-over-states calculations of the polarizabilities of the ground and first excited states of the lithium atom . . . 311--319 Per Kaijser On directional Compton profiles and the $J(0)$ surface . . . . . . . . . . . . . 321--325 Dwayne L. Knirk and Richard C. Liedtke Model interaction potentials for atom-diatom scattering . . . . . . . . . 327--336 Richard C. Liedtke and Dwayne L. Knirk and Edward F. Hayes Feshbach projection calculations of compound state resonances in atom-diatom scattering . . . . . . . . . . . . . . . 337--341 Michael J. Redmon and Robert E. Wyatt Computational methods for reactive scattering . . . . . . . . . . . . . . . 343--351 Jan Linderberg A program for the calculation of ground state and excited state energy surfaces 353--357 George D. Purvis and Yngve Öhrn Accurate molecular ionization potentials from the electron propagator . . . . . . 359--363 Daniel M. Chipman Methods for the calculation of photoionization cross sections using the extended Koopmans' theorem . . . . . . . 365--377 Stig Lundqvist Strong many-electron effects in photoelectron spectra . . . . . . . . . 379--388 Attila Szabo and Neil S. Ostlund Interaction energies between closed-shell systems: The correlation energy in the random phase approximation 389--395 George S. Handler Linear response correction to the kinetic energy from Thomas--Fermi theory. A simple model . . . . . . . . . 397--401 Frank E. Harris Coupled-cluster method for excitation energies . . . . . . . . . . . . . . . . 403--411 Tomislav P. \vZivkovi\'c Existence and reality of solutions of the coupled-cluster equations . . . . . 413--420 Hendrik J. Monkhorst Calculation of properties with the coupled-cluster method . . . . . . . . . 421--432 Herbert E. Popkie and Joyce J. Kaufman Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. V. Ab initio and MODPOT LCAO-MO-SCF calculations on the chlorofluoromethanes 433--443 Chris W. Patterson and William G. Harter Unitary bases for molecular electronic configurations . . . . . . . . . . . . . 445--457 L. A. Curtiss Ab initio calculations on hydrogen bonding in alcohols: Dimers of CH$_3$OH, CH$_3$CH$_2$OH, and CF$_3$CH$_2$OH . . . 459--467 Nenad Trinajsti\'c New developments in Hückel theory . . . . 469--477 William G. Harter and Chris W. Patterson Bands, clusters, and crystal field splitting: Understanding SF$_6$ rotational levels . . . . . . . . . . . 479--492 Mark A. Ratner and Sid Topiol and J. W. Moskowitz Pseudopotential calculations. IV. Some results for zinc difluoride . . . . . . 493--499 A. Pullman and N. Gresh and J. P. Daudey and J. W. Moskowitz The use of pseudopotentials for the study of cation-ligand and intermolecular interactions . . . . . . 501--507 E. O. Steinborn and E. J. Weniger Advantages of reduced Bessel functions as atomic orbitals. An application to H$^+_2$ . . . . . . . . . . . . . . . . 509--516 K. Schönhammer Theory of hydrogen chemisorption on transition metals . . . . . . . . . . . 517--527 S. B. Trickey and J. P. Worth Electrons and phonons in rare gas crystals: Numerical studies of simple local density models . . . . . . . . . . 529--538 Alex Zunger and A. J. Freeman Local density formalism approach to cohesive properties of solids: Diamond, BN, and LiF . . . . . . . . . . . . . . 539--546 Jean-Louis Calais Is the Peierls transition a transition? 547--553 Ying-Wei Lin and George Wolken, Jr. Quantum model for gas-solid energy transfer: Role of phonon polarization and propagation direction . . . . . . . 555--571 Maria St\ke\'slicka and E. R. Smith Density of localized states --- Effect of the next-nearest neighbour interaction . . . . . . . . . . . . . . 573--581 N. O. Lipari and M. J. Rice and C. B. Duke and R. Bozio and A. Girlando and C. Pecile Electron-intramolecular vibration coupling in TTF--TCNQ systems . . . . . 583--594 J. Sinkkonen and K. Kaski and T. Stubb Interactions between conduction and magnetic electrons in europium chalcogenides . . . . . . . . . . . . . 595--606 T. E. Feuchtwang Many-body theories of inelastic electron tunneling spectroscopy (IETS): Experimental evidence of the inadequacy of the transfer Hamiltonian formalism of IETS, interpretation and discussion of alternative theories . . . . . . . . . . 607--624 W. C. Schfeve and J. W. Middleton On the Markoffian approximation in the description of relaxation in open systems . . . . . . . . . . . . . . . . 625--635 David Layzer The structure of matter and the structure of the astronomical universe 637--645 Bernd T. Matthias Superconductivity of ternary borides . . 647--649 Isaiah Shavitt and Bruce J. Rosenberg and Surat Palalikit Erratum: Comparison of configuration interaction expansions based on different orbital transformations . . . 651--651 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
W. Ryback and R. Poirier and R. Kari An application of the method of conjugate gradients to the calculation of minimal basis set localized orbitals 1--16 K. Sundaram and R. S. Tyagi Nonbonded interactions in membrane active cyclic biopolymers. II. Ion binding by valinomycin . . . . . . . . . 17--26 R. D. Poshusta Singer polymals. I. Evaluation of matrix elements . . . . . . . . . . . . . . . . 27--39 J. Paldus and J. \vCí\vzk and A. Laforgue The relationship between the unrestricted and projected Hartree--Fock methods in a simple three-electron model system . . . . . . . . . . . . . . . . . 41--65 A. J. Coleman Reduced density operators and the $N$-particle problem . . . . . . . . . . 67--82 I. Ts. Lyast The antisymmetrized product of weak nonorthogonal geminals . . . . . . . . . 83--88 J. K. Percus The role of model systems in the few-body reduction of the $N$-fermion problem . . . . . . . . . . . . . . . . 89--124 Claude Garrod and J. Michael Hannon Inequalities for fermion density matrices . . . . . . . . . . . . . . . . 125--141 George A. Henderson Highly correlated particle densities and idempotent one-densities . . . . . . . . 143--148 Yoram Tal and Jacob Katriel On the non-existence of maxima in variational computations containing non-linear parameters . . . . . . . . . 149--153 Peter Scharfenberg Some remarks on a transformation satisfying the constraint of maximum similarity of concerned functions . . . 155--158 Anonymous Book Review: \booktitleTheory and practice of MO calculations on organic molecules. I. G. Csizmadia. Elsevier scientific publishing company, Amsterdam, Oxford, New York, 1976. price: \$38.50} . . . . . . . . . . . . 159--159 Osvaldo Goscinski Book Review: \booktitleQuanta: A handbook of concepts. P. W. Atkins. Oxford chemistry series, 1974. price: \pounds 3.50 (paperback), \pounds 6.50 (hardcover) . . . . . . . . . . . . . . 159--159 Anonymous Announcement . . . . . . . . . . . . . . 160--160 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Richard L. Martin and Larry E. McMurchie and Ernest R. Davidson Transition moment closure tests for ethylene . . . . . . . . . . . . . . . . 161--168 H. H. Michels and R. H. Hobbs and L. A. Wright and J. W. D. Connolly Electronic structure of excimer molecular lasers . . . . . . . . . . . . 169--187 Frank E. Harris Hartree-like methods in electronic structure theory . . . . . . . . . . . . 189--198 Tetsuo Morikawa and Y. J. I'haya Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation . . 199--206 Yasuyo Hatano and Tsutomu Nomura and Kiyoshi Tanaka Calculation of excited states of H$_2$O and NH$_3$ by the one-center expansion approximation . . . . . . . . . . . . . 207--220 P. Csavinszky A variational treatment of the potential of impurity ions in semiconductors with spatially variable dielectric constants 221--226 S. Beran and Z. Slanina and D. C. Zidarov Automatic geometry optimization for molecules with $d$ orbitals. I. General analytic formulas for derivatives of Slater orbitals . . . . . . . . . . . . 227--233 E. Nòrby Svendsen and T. Stroyer-Hansen CNDO calculation of polarizabilities including polarization functions in the basis set . . . . . . . . . . . . . . . 235--238 J. Delhalle and S. Delhalle and F. E. Harris Evaluation of some trigonometric series occurring in infinite chain polymer calculations . . . . . . . . . . . . . . 239--254 J. Breton and A. Hardisson and R. Lefebvre and F. Mauricio On the windows in the absorption spectrum of an ensemble of oscillators embedding an impurity oscillator . . . . 255--260 Sadhan Basu Interaction between two harmonic oscillators and spectroscopy of hydrogen bond . . . . . . . . . . . . . . . . . . 261--262 Osvaldo Goscinski Book Review: \booktitlePrinciples of Ultraviolet Photoelectron Spectroscopy. J. W. Rabalais. Wiley-Interscience Monographs in Chemical Physics, New York, 1977. Price: \$22.50} . . . . . . 263--263 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ludwik Adamowicz A comparative analysis of pair equations for the H$_2$ molecule . . . . . . . . . 265--270 Philip George and Charles W. Bock and Mendel Trachtman and Alistair M. Brett Attractive-dominant and repulsive-dominant hydrocarbon reactions 271--295 H. Le Rouzo and B. Silvi Angular dependence of Gaussian-Lobe orbitals. I. Analysis of standard $p$- and $d$-orbitals . . . . . . . . . . . . 297--310 H. Le Rouzo and B. Silvi Angular dependence of Gaussian-Lobe orbitals. II. Set of axial Gaussian-Lobe orbitals . . . . . . . . . . . . . . . . 311--324 H. Le Rouzo and B. Silvi Angular dependence of Gaussian-Lobe orbitals. III. Polyhedric lobe edifices 325--330 L. Åsbrink and C. Fridh and E. Lindholm Electronic structure of TCNQ, studied with HAM /3 . . . . . . . . . . . . . . 331--347 Alan C. Hopkinson and Min H. Lien An ab initio molecular orbital study of the deprotonation of amines . . . . . . 349--366 Aldwyn Tang Kai and Sven Larsson A comparative study of multiple scattering calculations on CrF$_6^{3-}$ 367--374 Paolo Lazzeretti On the use of symmetry in first-order perturbed Hartree--Fock theory . . . . . 375--390 M. Berrondo and A. Flores-Riveros A simplified model for the predissociation of diatomic molecules 391--410 Ramakrishna V. Hosur Quantum-mechanical theory for transport across biological membranes . . . . . . 411--428 S. Noor Mohammad London potential-energy surfaces for symmetrical alkali trimers . . . . . . . 429--442 N. N. Tyutyulkov A generalized formula for the energies of alternant molecular orbitals. II. Heteronuclear molecules . . . . . . . . 443--454 Eduardo A. Castro Optimum scaling in a Monte Carlo method for quantum chemistry . . . . . . . . . 455--456 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Carlo Petrongolo and Harry J. T. Preston and Joyce J. Kaufman Ab initio LCAO--MO--SCF calculation of the electrostatic molecular potential of chlorpromazine and promazine . . . . . . 457--468 M. M. Mestechkin Restricted Hartree--Fock method instability . . . . . . . . . . . . . . 469--481 Andre Julg and Pierre Julg Vers une nouvelle interprétation de la liaison chimique?. (French) [Toward a new interpretation of the chemical bond] 483--497 Jordi Porta Thermodynamics of the DNA helix-coil transition . . . . . . . . . . . . . . . 499--507 Arne Rosén Relativistic symmetry orbitals for the double groups C$_{2v}$, C$_{\infty v}$, D$_{\infty h}$, and O$_h$ . . . . . . . 509--528 N. K. Ray and S. P. Mehandru and Shobha Bhargava Floating spherical Gaussian orbital model study of some organometallic systems. I. LiCH$_3$, HBeCH$_3$, and CH$_3$BeCH$_3$ . . . . . . . . . . . . . 529--536 R. Daudel and H. Le Rouzo and R. Cimiraglia and J. Tomasi Dependence of the electrostatic molecular potential upon the basis set and the method of calculation of the wave function. Case of the ground $^3$A$_1$ ($\pi \rightarrow \pi$*) and $^1$A$_1$ ($\pi \rightarrow \pi$*) states of formaldehyde . . . . . . . . . 537--552 Jack Simons Dynamics of molecules in contact with an external medium at equilibrium . . . . . 553--562 Sven Larsson Book Review: \booktitleApplications of MO theory in organic chemistry (Progress in Theoretical Organic Chemistry, Vol. 2). I. G. Csizmadia, Ed. Elsevier Scientific Publishing Company, Amsterdam and New York, 1976. Price: \$69.50, 626 pp} . . . . . . . . . . . . . . . . . . 563--563 Olle Mårtensson Book Review: \booktitleQuantum pharmacology. W. G. Richards. Butterworths, London and Boston, 1977. price: \$24.95, 213 pp} . . . . . . . . 563--564 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Abu-eittah and F. Al-sageir Molecular orbital study of the electronic absorption spectra of dithienyls . . . . . . . . . . . . . . . 565--577 M. M. Mestechkin and G. T. Klimko Spin-Dependent operators in the spin-free quantum chemistry . . . . . . 579--596 M. G. Benedict and I. Gyemant Total cross section of the SF$_6$ molecule for elastic electron scattering 597--603 Lucjan Piela and Joseph Delhalle An efficient procedure to evaluate long-range Coulombic interactions within the framework of the LCAO-CO method for infinite polymers . . . . . . . . . . . 605--617 Erkki Brändas and Piotr Froelich Level crossings and branch points studied by the multidimensional partitioning technique . . . . . . . . . 619--626 W\lodzimierz Ko\los and El\.zbieta Radzio Application of the statistical method in the theory of intermolecular interactions . . . . . . . . . . . . . . 627--634 K. K. Sharma Additivity model for calculations of UHF spin densities in some aza-aromatic radical anions . . . . . . . . . . . . . 635--639 Michael F. Barnsley and Jacques G. Aguilar On the approximation of potential-energy functions for two-center systems . . . . 641--677 W. Andrzej Sokalski and Henryk Chojnacki Approximate exchange perturbation study of intermolecular interactions in molecular complexes . . . . . . . . . . 679--692 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Fifth conference on reduced density matrices . . . . . . . . . . . . . . . . 693--695 R. M. Erdahl Representability . . . . . . . . . . . . 697--718 Eugene S. Kryachko Reduced-density-matrix theory and algebraic structures . . . . . . . . . . 719--730 R. M. Erdahl On the structure of the diagonal conditions . . . . . . . . . . . . . . . 731--736 M. Rosina Application of the two-body density matrix of the ground state for calculations of some excited states . . 737--742 Everett G. Larson Comparisons of the RPA, SCRPA, Tamm--Dancoff, and full CI methods by analysis of their transition density matrices, oscillator strengths, and energy moments of oscillator strengths for the electric dipole transitions from the ground state of the B$^+$ ion (frozen K-shell model) . . . . . . . . . 743--767 Claude Garrod Density matrix methods in orbital optimization for MCSCF calculations . . 769--775 Ilyas Absar Reduced Hamiltonian orbitals. II. Optimal orbital basis sets for the many-electron problem . . . . . . . . . 777--790 Everett G. Larson Representable reference density matrices applied to the graphical description of the Coulomb hole in the $1s^2(2p)^2$ $^1S$ state of the B$^+$ ion . . . . . . 791--799 C. A. Frishberg and L. J. Massa Notes on density matrix model for coherent x-ray diffraction . . . . . . . 801--810 Anonymous Announcement . . . . . . . . . . . . . . 811--811 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Marilena Zuvia and Eduardo V. Ludeña Charge distribution analysis in terms of Berlin's binding and antibinding regions for Li$_2$ and F$_2$ . . . . . . . . . . 1--11 Hiroshi Kashiwagi and Toshikazu Takada and Shigeru Obara and Eisaku Miyoshi and Kimio Ohno Ab initio molecular orbital calculations of the cobalt porphine complex. I. LCAO SCF MO calculation of low-spin, high-spin, and $\pi$-ionized states of Co-porphine . . . . . . . . . . . . . . 13--27 I. Mayer Spin-projected EHF method. IV. Comparison of potential curves given by different one-electron methods . . . . . 29--38 John R. Ball and Colin Thomson Electronic structure of SiH$_2$, PH$_2$, and their positive and negative ions . . 39--53 Flemming Jòrgensen Orientation of the Eckart frame in a polyatomic molecule by symmetric orthonormalization . . . . . . . . . . . 55--63 A. Hardisson and F. Mauricio and S. Velasco Absorption line shape of two coupled oscillators decaying in the same bath 65--69 W. Grant Cooper Theory of mutations. II. Physical model of genetic stability . . . . . . . . . . 71--89 R. Krishnan and J. A. Pople Approximate fourth-order perturbation theory of the electron correlation energy . . . . . . . . . . . . . . . . . 91--100 Werner Kutzelnigg Asymptotic behavior of the primitive function of different ``symmetry-adapted'' perturbation schemes for the H ground state . . . . . 101--120 H. Le Rouzo On the defects of molecular symmetry-lobe orbitals . . . . . . . . . 121--126 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. Kunert Incompletely symmetric non-Bloch electron states in perfect cubic crystals. I. Eigenproblem and its solution . . . . . . . . . . . . . . . . 127--152 A. Kunert and S. Olszewski and A. Wierzbicki Incompletely symmetric non-Bloch electron states in perfect cubic crystals. II. Density of states in the FCC lattice . . . . . . . . . . . . . . 153--162 A. Kunert Incompletely symmetric non-Bloch electron states in perfect cubic crystals. III. Density of dynamical observables in the FCC lattice . . . . . 163--169 Raffaele Resta Study of correlation holes. I. Number--sum rules and infinite system 171--179 André Julg and Francis Marinelli and Alain Pellégatti Determination of the charge distribution in nonmetallic crystals. I. Theory and application to tetrahedrally coordinated solids . . . . . . . . . . . . . . . . . 181--190 Jens Peder Dahl Biorthonormal basis sets and the interaction between one-electron atoms 191--207 Ramon Carbo and Caterina Arnau Mathematical basis of approximate MO theories: Origin of Mulliken's magic formula . . . . . . . . . . . . . . . . 209--212 J. M. Combes and R. Seiler Regularity and asymptotic properties of the discrete spectrum of electronic Hamiltonians . . . . . . . . . . . . . . 213--229 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Eduardo A. Castro Iterative hypervirial-scaling method for obtaining wave functions and eigenvalues 231--237 M. Kertesz and J. Koller and A. A\vzman Energy band structure of (SN)$_x$ chain: Unrestricted Hartree--Fock and charge density wave solutions . . . . . . . . . 239--243 Peter Politzer and Kenneth C. Daiker Some potential-energy relationships for isoelectronic atomic series . . . . . . 245--251 S. Aronowitz Intermolecular correlation in a new approximation scheme . . . . . . . . . . 253--269 Bogumi\l Jeziorski and Krzysztof Szalewicz and Grzegorz Cha\lasi\'nski Symmetry forcing and convergence properties of perturbation expansions for molecular interaction energies . . . 271--287 S. S. Z. Adnan and S. Bhattacharya and D. Mukherjee Orbital optimization techniques: Comparative study in a semiempirical framework . . . . . . . . . . . . . . . 289--297 J. M. F. Gilles and J. Philippot Symmetry of nonrigid molecules and isomerization processes . . . . . . . . 299--311 Tetsuo Morikawa Metric-constrained variation method for atoms and molecules . . . . . . . . . . 313--318 S. W. Harrison and S. Swaminathan and David L. Beveridge and Robert Ditchfield Heuristic intermolecular potential function for the methane--water interaction based on ab initio quantum-mechanical calculations . . . . 319--327 A. B. Sannigrahi and B. R. De Selected valence-electron split-shell MO calculations on ArF$^+$, KrF$^+$, and XeF$^+$ . . . . . . . . . . . . . . . . 329--331 Jack Simons Nature of the autodetaching Sub $^2$P$_{1/2}$ threshold states of the alkali anions . . . . . . . . . . . . . 333--336 B. Guha Niyogi and A. B. Sannigrahi On the triplet instability in semiempirical RPA calculations of conjugated hydrocarbons . . . . . . . . 337--340 Lawrence J. Dunne Book Review: \booktitleIntermolecular interactions: From diatomics to biopolymers. B. Pullman, ed. John Wiley & Sons Inc., New York, 1978. Price: \$48.50, 447 pp} . . . . . . . . . . . . 341--341 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. N. Bardsley Complex scaling: An introduction . . . . 343--352 J. M. Combes Complex scaling transformations in stationary and scattering problems . . . 353--359 Erik Balslev Scattering theory of dilated three-body Schrödinger operators . . . . . . . . . . 361--370 B. R. Junker Complex coordinate calculations of resonances in $N$-electron atoms . . . . 371--382 Sylvio Canuto and Osvaldo Goscinski Stationarity of resonant pole trajectories in complex scaling . . . . 383--391 C. Cerjan and R. Hedges and C. Holt and W. P. Reinhardt and K. Scheibner and J. J. Wendoloski Complex coordinates and the Stark effect 393--418 Erkki Brändas and Piotr Froelich and Michael Hehenberger Theory of resonances in many-body systems: Spectral theory of unbounded Schrödinger operators, complex scaling, and extended virial theorem . . . . . . 419--441 Erkki Brändas and Nils Elander and Piotr Froelich Extended virial theorem applied to predissociation phenomena. Interpretation of the nearly degenerate $G\,^1\Pi \sim I\,^1\Pi$ energy spectra in SiO . . . . . . . . . . . . . . . . . 443--456 Cleanthes A. Nicolaides and Donald R. Beck Time dependence, complex scaling, and the calculation of resonances in many-electron systems . . . . . . . . . 457--513 Joyce J. Kaufman and Denis Salahub and Harry J. T. Preston General applicability of a big molecule Gaussian SCF/CI program for calculations of excited metastables and of negative ion bound states and resonances. I. Stabilization method: H$^-$ . . . . . . 515--518 J. Nuttall Scattering amplitudes and complex scaling . . . . . . . . . . . . . . . . 519--522 Gary D. Doolen Complex scaling: An analytic model and some new results for e$^+$ H resonances 523--528 Barry Simon Resonances and complex scaling: A rigorous overview . . . . . . . . . . . 529--542 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii Per-Olov Löwdin Introduction . . . . . . . . . . . . . . iii--ii
J. A. Pople and R. Krishnan and H. B. Schlegel and J. S. Binkley Electron correlation theories and their application to the study of simple reaction potential surfaces . . . . . . 545--560 Rodney J. Bartlett and George D. Purvis Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem . . . . . . 561--581 Margareta R. A. Blomberg and Per E. M. Siegbahn Beryllium dimer, a critical test case of MBPT and CI methods . . . . . . . . . . 583--592 L. S. Cederbaum and J. Schirmer and W. Domcke and W. Von Niessen On the adequacy of the molecular-orbital picture for describing ionization processes . . . . . . . . . . . . . . . 593--601 Bernard R. Brooks and Henry F. Schaefer III The BERKELEY system. III. General configuration-interaction methods for open-shell molecular electronic states 603--612 Michael B. Hall Generalized-molecular-orbital theory: Simple multiconfiguration self-consistent-field method . . . . . . 613--621 Germund Höujer and Johnson Chung Some aspects of the model potential method . . . . . . . . . . . . . . . . . 623--634 David M. Silver and Stephen Wilson and W. C. Nieuwpoort Universal basis sets and transferability of integrals . . . . . . . . . . . . . . 635--639 Yves G. Smeyers and Angel M. BruceñNta Half-projected Hartree--Fock model for computing potential-energy surfaces . . 641--648 Frank H. Stillinger Polarization model representation of hydrogen fluoride for use in gas- and condensed-phase studies . . . . . . . . 649--657 S. C. Farantos and J. N. Murrell Classical dynamics of the O $+$ ClO $\rightarrow$ Cl $+$ O$_2$ and Cl $+$ O$_3$ $\rightarrow$ ClO $+$ O$_2$ reactions . . . . . . . . . . . . . . . 659--674 Mark A. Ratner Theoretical approaches to intramolecular electron transfer processes . . . . . . 675--694 Joseph O. Hirschfelder and Kuo-Ho Yang Equations of change in configuration space . . . . . . . . . . . . . . . . . 695--702 William M. Gelbart and Paul R. Stannard and Mark L. Elert Some symmetry aspects of the local-mode description of vibrational structure . . 703--708 Anonymous Introduction . . . . . . . . . . . . . . iii--iii Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
L. A. Curtiss Molecular orbital studies of Al$_2$F$_6$ and Al$_2$Cl$_6$ using a minimal basis set . . . . . . . . . . . . . . . . . . 709--715 K. Vasudevan and F. Grein Theoretical study on the vertical electronic spectrum of carbonyl fluoride, F$_2$CO . . . . . . . . . . . 717--726 N. Moiseyev and P. R. Certain and F. Weinhold Complex-coordinate studies of helium autoionizing resonances . . . . . . . . 727--736 E. Lindholm and G. Bieri and L. Åsbrink and C. Fridh Interpretation of electron spectra. III. Spectra of formamide, studied with HAM /3 . . . . . . . . . . . . . . . . . . . 737--740 Barbara A. B. Seiders and William L. Luken and Kenneth D. Jordan Binding of an electron to a molecular dipole: BeF . . . . . . . . . . . . . . 741--746 H. A. Kurtz and K. D. Jordan Theoretical study of [F$^-$; e$^+$] and [CN$^-$; e$^+$] . . . . . . . . . . . . 747--755 Arthur S. Hyman and Stuart I. Yaniger and Joel F. Liebman Interrelations among x-ray scattering, electron densities, and ionization potentials . . . . . . . . . . . . . . . 757--766 Willem J. Bouma and Mark A. Vincent and Leo Radom Ab initio molecular orbital studies of sigmatropic rearrangements . . . . . . . 767--777 V. Kothekar and A. Pullman and D. Demoulin Ab initio molecular-orbital study of the binding of Zn$^{II}$ with SH$_2$ and SH$^-$ . . . . . . . . . . . . . . . . . 779--791 Joyce J. Kaufman and Herbert E. Popkie and Surat Palalikit and P. C. Hariharan Molecular calculations with the nonempirical ab initio MODPOT, VRDDO, and MODPOT /VRDDO procedures. IX. Carcinogenic benzo(a)pyrene and its metabolites using a MERGE technique . . 793--800 Shih Y. Chang and Harel Weinstein Perturbation treatment of multiple site reactivity. II. Additivity in trimolecular interactions . . . . . . . 801--813 G. Bolis and E. Clementi and M. Ragazzi and D. Salvaderi and D. R. Ferro Preliminary attempt to follow the enthalpy of an enzymatic reaction by ab initio computations: Catalytic action of papain . . . . . . . . . . . . . . . . . 815--838 Silvano Romano and Enrico Clementi Monte Carlo simulation of water solvent with biomolecules. Glycine and the corresponding zwitterion . . . . . . . . 839--850 Theresa Julia Zielinski and Robert Rein Optimum geometries and relative energies for cytosine, thymine, uracil, the imino tautomer of cytosine, the enol tautomer of thymine, and the enol tautomer of uracil by the MINDO /2 SCF MO method . . 851--860 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Linus Pauling . . . . . . . . . . . . . 3--4 Anonymous Publications of Linus Pauling . . . . . 5--8 Gunnar Wijkman Introductory remarks . . . . . . . . . . 9--10 Henry Eyring About Linus Pauling . . . . . . . . . . 11--13 G. N. Ramachandran Confirmation of Pauling's theory that vitamin C improves immunity to infection 15--20 Richard Lavery and Alberte Pullman and Bernard Pullman Model quantum-chemical studies on the reaction between the candidate proximate carcinogen benzo(a)pyrene-7,8-dihydrodiol-9,10-epoxide and guanine 21--34 János Ladik and Sándor Suhai and Max Seel Electronic structure of biopolymers and possible mechanisms of chemical carcinogenesis . . . . . . . . . . . . . 35--49 D. W. Urry Nonclassical helical states and diverse biological functions of sequential polypeptides . . . . . . . . . . . . . . 51--67 V. Renugopalakrishnan and H. Sugano and M. A. Khaled and R. S. Rapaka and D. W. Urry Conformational studies of cyclohexapeptide analogs of elastin sequences: Cyclo(Ala-Pro-Gly-Ala-Pro-Gly) . . . . . 69--78 Bernard Pullman and Alberte Pullman and Helene Berthod SCF ab initio study of the ``through-water'' versus ``direct'' binding of the Na$^+$ and Mg$^{2+}$ cations to the phosphate anion . . . . . 79--90 Isabella L. Karle Factors affecting conformations of cyclic polypeptides in the crystalline state . . . . . . . . . . . . . . . . . 91--101 Richard Gilardi and Jerome Karle Fibrous structures: Their character and the role of interatomic forces in their analysis . . . . . . . . . . . . . . . . 103--126 Dale Spangler and Ralph E. Christoffersen Development of basis sets for molecular calculations. Comparison of tetrahedral Gaussian lobe functions and Cartesian Gaussian basis sets . . . . . . . . . . 127--135 Albert Szent-Györgyi and J. A. McLaughlin The living state . . . . . . . . . . . . 137--141 T. F. Slater and P. A. Riley Carcinogenicity of polycyclic hydrocarbons and their interaction with DNA . . . . . . . . . . . . . . . . . . 143--148 T. J. Lewis Conduction in protein and methylglyoxal-protein complexes . . . . 149--158 Ronald Pethig Electronic properties of protein-methylglyoxal complexes: Strong evidence for energy-band conduction . . 159--171 Douglas L. Miles and Henry Eyring Conformational effects of purine N3 electronic properties on drug design and cyclic nucleotide metabolism . . . . . . 173--190 Tariq A. Andrea and E. C. Jorgensen and Peter A. Kollman Differentiation of D- and L-Thyroxine by the plasma protein prealbumin . . . . . 191--200 Joyce J. Kaufman and Herbert E. Popkie and Harry J. T. Preston Ab initio and nonempirical MODPOT/VRDDO calculations on drugs, carcinogens, suspected teratogens, and biomolecules 201--218 Manfred Eigen Abstract: The hypercycle: A principle of natural self-organization . . . . . . . 219--219 R. H. Davies and R. C. Mason and D. A. Smith and D. J. McNeillie and R. James Speed of action of anesthetics and hydrogen-bond proton-acceptor properties. Estimation of the free energy of interaction of O$\cdot$H\bondO bonding in hindered phenols based on CNDO/2 potentials . . . . . . . . . . . 221--243 Milan Randi\'c Graph-theoretical analysis of structure-property and structure-activity correlations . . . . 245--255 L. N. Domelsmith and K. N. Houk Photoelectron spectra of psychotropic drugs. III. Ionization potentials and partition coefficients as predictors of substituted amphetamine psychoactivities 257--268 Yoshiya Shinagawa and Yasuko Shinagawa Molecular orbital studies on m- and p-methylation of substituted catechols by catechol O-methyltransferase . . . . 269--279 Carl Trindle and E. A. Halevi Spin-forbidden reaction pathways in the interaction of singlet and triplet molecular oxygen with acetylene . . . . 281--290 Peter Politzer and Kenneth C. Daiker and Vernon M. Estes and Michael Baughman Epoxide--nucleophile interactions: Acid-catalyzed reaction of ethylene oxide with water . . . . . . . . . . . . 291--299 S. Peng and J. Lin and M. Shahbaz and P. R. Lebreton Ultraviolet photoelectron studies of 5-trifluoromethyluracil: Electronic susceptibility of substituted uracils to nucleophilic attack . . . . . . . . . . 301--309 Iden A. Smith and Paul G. Seybold Methylbenz[a]anthracenes: Correlations between theoretical reactivity indices and carcinogenicity . . . . . . . . . . 311--320 H. J. R. Weintraub and D. E. Nichols Conformational energy calculations of some amphetamine analogs using a new solvation model . . . . . . . . . . . . 321--343 D. Vasilescu and H. Broch and D. Cabrol Kinked helices in nucleic acids --- a molecular orbital investigation . . . . 345--354 Theresa Julia Zielinski and Donna L. Breen and Karen Haydock and Robert Rein and Robert D. MacElroy Optimum geometries and relative energies for guanine, the imino-enol tautomer of guanine, the enol tautomer of guanine, adenine, and the imino tautomer of adenine as found by the MINDO/2 SCF MO method . . . . . . . . . . . . . . . . . 355--365 L. Klasinc and B. Ru\vs\vci\vc and F. Kajfe\vz and V. \vSunji\'c Photoelectron spectroscopy of the heterocycles imidazole and methylimidazoles . . . . . . . . . . . . 367--371 L. Klasinc Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. V. Amino acid methyl esters . . . . . . 373--380 F. A. Momany and L. G. Drake and J. R. AuBuchon Conformational energy calculations on the growth hormone inhibitor: Somatostatin . . . . . . . . . . . . . . 381--391 Guillermo Del Conde and Mirna Estrada and Alberto Cárdenas Interaction of glyoxal with glycine and N-methylacetamide: Some aspects of their potential energy surface and its relation with cancer . . . . . . . . . . 393--401 Gilda H. Loew and Robert F. Kirchner Binding of O$_2$, NO, and CO to model active sites in ferrous heme proteins: Ligand geometry, electronic structure, and quadrupole splittings . . . . . . . 403--415 George R. Pack and Gilda H. Loew and Shinichi Yamabe and Keiji Morokuma Comparative study of semiempirical methods for calculating interactions between large molecules with an application to the actinomycin--guanine complex . . . . . . . . . . . . . . . . 417--432 John T. Egan and Shlomo Nir and Robert Rein and Robert MacElroy Configurations of base-pair complexes in solutions . . . . . . . . . . . . . . . 433--440 Carlton H. Paul Models of biological molecules based on wave function electron densities . . . . 441--447 Harel Weinstein and Roman Osman and W. Daniel Edwards and Jack P. Green Theoretical models for molecular mechanisms in biological systems: Tryptamine congeners acting on an LSD--Serotonin receptor . . . . . . . . 449--461 W. Grant Cooper Comment on possible experimental investigation of the microscopic proton--electron model of the genetic code . . . . . . . . . . . . . . . . . . 463--467 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Carl Henric Nauckhoff Introductory remarks . . . . . . . . . . 1--4 Isaiah Shavitt Matrix element evaluation in the unitary group approach to the electron correlation problem . . . . . . . . . . 5--32 Ingvar Lindgren A coupled-cluster approach to the many-body perturbation theory for open-shell systems . . . . . . . . . . . 33--58 M. Cohen and R. P. Mceachran Padé approximant formulas for atomic oscillator strengths . . . . . . . . . . 59--66 Michael Hehenberger and Erkki Brändas and Nils Elander Weyl's theory for a system of coupled second-order differential equations . . 67--71 Donald H. Kobe Implications of gauge invariance for length versus velocity forms of the interaction with electric dipole radiation . . . . . . . . . . . . . . . 73--86 Roman F. Nalewajski Some applications of the virial theorem to molecular force fields: The zero virial reaction coordinate and diatomic potentials from the normalized kinetic field functions . . . . . . . . . . . . 87--102 E. O. Steinborn and E. J. Weniger Reduced Bessel functions as atomic orbitals: Some mathematical aspects and an LCAO-MO treatment of HeH$^{++}$ . . . 103--108 F. S. Levin Many-body scattering theory methods as a basis for molecular structure calculations . . . . . . . . . . . . . . 109--130 Gian Franco Tantardini and Massimo Simonetta Ab initio valence bond calculations. IX. Ionization potentials of ethylene, allyl radical, \em trans-, and \em cis-butadiene . . . . . . . . . . . . . 131--141 Gregory Born and Yngve Öhrn Alternative inner projections of the superoperator resolvent . . . . . . . . 143--151 Y. Tal and R. F. W. Bader Studies of the energy density functional approach. I. Kinetic energy . . . . . . 153--168 E. J. Baerends and P. Ros Evaluation of the LCAO Hartree--Fock--Slater method: Applications to transition-metal complexes . . . . . . . . . . . . . . . 169--190 Robert A. Sparks Ab initio calculations on a minicomputer with 128K bytes of memory . . . . . . . 191--199 G. A. Petersson and M. R. Nyden and J. T. Chupka and P. B. Ryan and H. D. Todd The pairwise-correlated generalized valence bond model of electronic structure. V. A multiconfiguration overlap approximation for GVB pair energies . . . . . . . . . . . . . . . . 201--218 Marek J. Wojcik Theoretical interpretation of the infrared spectra of the hydrogen bond 219--231 J. M. André and J. G. Fripiat and C. H. Demanet and J. L. Brédas and J. Delhalle Long-range Coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the Fourier transformation technique . . 233--247 J. S. Kwiatkowski and D. Perahia and B. Pullman Aspects of oxopyridine-water interactions . . . . . . . . . . . . . . 249--256 H. H. Michels and R. H. Hobbs and L. A. Wright Electronic structure of the noble-gas dimer ions . . . . . . . . . . . . . . . 257--269 H. Önder Pamuk and Carl Trindle Semiempirical estimation of correlation energy corrections to ionization potentials and dissociation energies for open-shell systems . . . . . . . . . . . 271--282 Joyce J. Kaufman and Herbert E. Popkie and Harry J. T. Preston Molecular calculations with the nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO procedures. VIII. Charge delocalization in the anions of aromatic carboxylic acids and phenolic compounds . . . . . . . . . . . . . . . 283--291 D. Bonchev and N. Trinajsti\'c On topological characterization of molecular branching . . . . . . . . . . 293--303 Darrel G. Hopper The electronic structure of HeH$^+_2$ 305--322 Sid Topiol and John A. Pople Effective core potential calculations for some hydrocarbons . . . . . . . . . 323--328 R. L. Coldwell and R. E. Lowther Monte Carlo calculation of the Born--Oppenheimer potential between two helium atoms using Hylleraas-type electronic wave functions . . . . . . . 329--341 Mel Levy Pointwise and generalized virial theorems . . . . . . . . . . . . . . . . 343--344 Carlos F. Bunge and Annik Vivier Bunge Calculations of atomic electron affinities . . . . . . . . . . . . . . . 345--355 Jaroslav Koutecky and Vlasta Bona\vci\vc-Koutecký and Ji\vrí \vCí\vzek and Detlef Döhnert Nature of the ``sudden polarization'' effect and its role in photochemistry 357--369 L. Lathouwers and P. Van Leuven Molecular spectra and the generator coordinate method . . . . . . . . . . . 371--375 R. A. Hedinger and A. E. S. Green Yield spectrum for protons impacting on helium . . . . . . . . . . . . . . . . . 377--387 Ajit Banerjee and Ron Shepard and Jack Simons One-particle Green's function with multiconfiguration reference states . . 389--404 George S. Handler and Everett W. Larson The information content of an exact eigenfunction of a physical Hamiltonian 405--406 Ernest L. Mehler Self-consistent, nonorthogonal group function approximation: Application to two interacting, rigid HF molecules . . 407--417 N. H. Jòrgensen and P. B. Pedersen and E. W. Thulstrup and Josef Michl Semiempirical $\pi$-electron models for the calculation of MCD B terms for systems with approximate alternant pairing symmetry. MCD of biphenylene . . 419--431 R. W. Simpson and N. F. Lane and R. C. Chaney Ab initio LCAO-MO cluster-type calculation of the self-consistent electronic screening charge density around a single hydrogen impurity in a nickel crystal . . . . . . . . . . . . . 433--436 K. H. Johnson and D. D. Vvedensky and R. P. Messmer New theoretical model for magnetic impurities and the Kondo effect . . . . 437--439 P. Csavinszky Variational principle for the Landau levels of holes in degenerate bands . . 441--441 C. C. Matthai and P. J. Grout and N. H. March Force fields in $d$-band metals . . . . 443--459 K. A. Chao and A. Ferreira Da Silva Molecular model of impurity bands in semiconductors. II. The validity of the one-band AMO--MT model . . . . . . . . . 461--468 J. Th. M. De Hosson Localized electronic states near dislocations in transition metals . . . 469--482 Herbert W. Jones and C. A. Weatherford A modified form of Sharma's formula for STO Löwdin alpha functions with recurrence relations for the coefficient matrix . . . . . . . . . . . . . . . . . 483--488 Karl A. Gingerich Valence bond approach for calculating bond energies of diatomic intermetallic compounds with multiple bonds and comparison with experiment . . . . . . . 489--496 Dimitrios A. Papaconstantopoulos and David J. Nagel and Christine Jones-Bjorklund Calculations of X-Ray band spectra: Application to vanadium . . . . . . . . 497--506 S. T. Pantelides and J. Bernholc and J. Pollmann and N. O. Lipari Green's function scattering-theoretic methods for point defects, surfaces, and interfaces in solids . . . . . . . . . . 507--521 M. A. Ali and S. R. Samanta Relative ordering of $^4$S $^e$, $^4$D $^e$, and $^4$D$^o$ doubly excited states of lithium isoelectronic sequence 523--527 F. A. Matsen A theory of thermal isomerization rates 529--542 Rodney J. Bartlett and Isaiah Shavitt Determination of the size-consistency error in the single and double excitation configuration interaction model . . . . . . . . . . . . . . . . . 543--544 N. O. Lipari and M. J. Rice and C. B. Duke and R. Bozio and A. Girlando and C. Pecile Electron-intramolecular vibration coupling in TTF-TCNQ systems . . . . . . 545--545 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Y. Öhrn and J. Linderberg Characteristics of the Consistent Ground State of the Random Phase of Approximation . . . . . . . . . . . . . 1--18
S. Larsson and M. Braga Back donation in Ni(CO)$_4$: Comments on papers by K. H. Johnson and by K. H. Johnson and U. Wahlgren . . . . . . . . 1--5 Thorsteinn Hannesson and S. M. Blinder Finite nucleus model for the Fermi contact interaction . . . . . . . . . . 7--14 J. Roustan and M. Dugay Refined AMOS for some organic semiconductors . . . . . . . . . . . . . 15--35 Rifaat Hilal Closed-shell SCF--CI MO treatment of all-reactive electrons in complex heteroorganic molecules . . . . . . . . 37--47 A. V. Nemukhin and N. F. Stepanov Diatomics-in-molecules study of LiOH . . 49--56 H. Le Rouzo On the use of spatial symmetry in atomic-integral calculations: An efficient permutational approach . . . . 57--71 R. Lochmann and P. Hobza PCILO calculations on ``true'' van der Waals complexes . . . . . . . . . . . . 73--81 Irene C. Wu and Kenneth J. Miller Atomic energy levels and oscillator strengths calculated with a screened potential . . . . . . . . . . . . . . . 83--95 Sten Lunell Comparison of UHF and PHF methods for hyperfine structure calculations . . . . 97--107 James B. Anderson Quantum chemistry by random walk: H$_4$ square . . . . . . . . . . . . . . . . . 109--120 A. Goldblum and D. Perahia and A. Pullman Use of the overlap multipole expansion for approximating molecular electrostatic potentials . . . . . . . . 121--129 Bernard Pullman 14th Meeting of the international academy of quantum molecular science . . 131--131 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P.-O. Nerbrant and B. Roos and A. J. Sadlej First-order properties and the Hellmann--Feynman theorem in the case of a limited CI wave function . . . . . . . 135--145 Saul T. Epstein and Andrzej J. Sadlej Variable basis sets in perturbation theory: Numerical finite perturbation versus analytic approach . . . . . . . . 147--167 Esper Dalgaard Expansion and completeness theorems for operator manifolds . . . . . . . . . . . 169--180 P. Lazzeretti Geometric approximation to nuclear spin--spin coupling constants in the water molecule . . . . . . . . . . . . . 181--196 O. Goscinski and A. Palma Electron and nuclear density matrices and the separation of electronic and nuclear motion . . . . . . . . . . . . . 197--205 B. H. Brandow Formal theory of effective $\pi$-electron Hamiltonians . . . . . . 207--242 Tomoko Kanazawa and Haruo Hosoya and Suehiro Iwata Semiempirical MO study on the abnormal bond orders of large networks of highly branched polyenes . . . . . . . . . . . 243--257 Jean-Louis Calais Book Review: \booktitleStatistical mechanics. J. E. Mayer and M. G. Mayer. 2nd ed. John Wiley & Sons, Inc., New York, 1977. Price: \pounds 17.50/\$29.00} . . . . . . . . . . . . . 259--259 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Daudel and R. A. Poirier and J. D. Goddard and I. G. Csizmadia Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane . . . 261--270 Richard Lavery and Bernard Pullman Model quantum chemical studies of the electronic structure and aspects of reactivity of diol epoxides of aromatic hydrocarbons . . . . . . . . . . . . . . 271--280 Maria St\ke\'slicka and Krzysztof Kempa Surface structure and energy spectra of localized states . . . . . . . . . . . . 281--291 Jean-Louis Ruelle Modified bielectronic potential method for correlation energy . . . . . . . . . 293--309 Irene Shim and Jens Peder Dahl and Helge Johansen Ab initio Hartree--Fock and configuration-interaction treatment of the interaction between two nickel atoms 311--331 Douglas A. Paine and William L. Pensinger A dynamical theory describing superconductant DNA . . . . . . . . . . 333--341 Yngve Öhrn and Jan Linderberg Characteristics of the consistent ground state of the random phase approximation 343--353 Eduardo A. Castro Calculation of total molecular energies from an approximate relation between SCF orbital energies and total SCF energies 355--358 Massimo Simonetta Colloquium on the structure small molecules adsorbed on surfaces . . . . . 359--359 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. D. Memory Electrophilic superdelocalizability and carcinogenesis by polycyclic aromatic hydrocarbons --- Pullman theory . . . . 363--368 M. Geller and A. Jaworski and A. Pohorille Atomic dipole approximation and energies of interactions between purine and pyrimidine bases. I. Electrostatic interactions of adenine with uracil, thymine, thiouracils, dihydrouracil, and 5-fluorouracil . . . . . . . . . . . . . 369--377 Takeshi Kikuchi and Kichisuke Nishimoto Theoretical studies of hemoproteins. I. Mathematical description of the allosteric effect . . . . . . . . . . . 379--387 Germund Höjer Two-parameter exponential-type basis functions for atomic calculations . . . 389--401 Ulf Wahlgren and Helge Johansen Valence photoelectron spectrum of CoO. Ab initio calculations of energies and relative intensities within a limited CI framework . . . . . . . . . . . . . . . 403--410 K. Faegri, Jr. Neon L-shell photoabsorption cross sections from moment theory and finite basis pseudospectra . . . . . . . . . . 411--421 P. George and C. W. Bock and M. Trachtman Contributions from inner and outer shell electron energies to reaction heats for C$_1$, C$_2$, and C$_3$ hydrocarbons . . 423--443 V. H. Smith Sagamore VI . . . . . . . . . . . . . . 445--445 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. J. Clemens Roothaan and George A. Soukup Accurate and stable numerical Hartree--Fock calculations for atoms. I. The 1 s$^2$ ground state of H$^-$, He, Li$^+$, and Be$^{++}$ . . . . . . . . . 449--462 M. Saute and J. Paldus and J. \vCí\vzek Correlation problems in atomic and molecular systems. VII. Application of the open-shell coupled-cluster approach to simple $\pi$-electron model systems 463--479 V. Kothekar and S. Dutta Role of Ca$^{+2}$ ion in the abortifacient action of prostaglandins. I. Molecular-orbital and conformation-energy calculations of PGF$_{2\alpha}$ . . . . . . . . . . . . 481--489 K. Sundaram and R. S. Tyagi Nonbonded interactions in membrane-active cyclic biopolymers. III. Analogs of valinomycin . . . . . . . . . 491--497 J. S. Kwiatkowski and B. Pullman Ab initio study of a purine nucleoside: Adenosine . . . . . . . . . . . . . . . 499--510 P. Csavinszky Note on the Fermi--Amaldi correction for the Thomas--Fermi theory of atoms . . . 511--515 David M. Bishop and Lap M. Cheung Natural orbital analysis of nonadiabatic H$_2^+$ wave functions . . . . . . . . . 517--532 Hiroshi Tatewaki and Kiyoshi Tanaka and Fukashi Sasaki and Shigeru Obara and Kimio Ohno and Megumu Yoshimine Configuration-Interaction study of lower excited states of O$_2$: Valence and Rydberg characters of the two lowest $^3\Sigma_u$$^-$ states . . . . . . . . 533--545 J. B. Moffat Cyanide--Isocyanide isomerization in the structural isomers of cyanogen isocyanate . . . . . . . . . . . . . . . 547--557 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Gáspáar and R. Gáspár, Jr. Ab initio molecular calculations with pseudopotentials: calculations of double-zeta quality on BeH$_2$, BH$_3$, CH$_4$, and C$_2$H$_6$ . . . . . . . . . 559--566 R. Gáspár, Jr. and R. Gáspáar Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality . . . . . . . . . . . . . . . . 567--578 C. R. Sarma and K. V. Dinesha Spin-Free configuration-interaction study of molecules using single-parameter alternate molecular orbitals . . . . . . . . . . . . . . . . 579--588 Nelson H. F. Beebe Modification of Virtual Orbitals . . . . 589--600 M. Mestechkin Instability threshold and peculiar solutions of Hartree--Fock equations . . 601--610 John E. Harriman Geometry of density matrices. III. Spin components . . . . . . . . . . . . . . . 611--643 Paolo Lazzeretti and Riccardo Zanasi On the use of symmetry in first-order perturbed HF theory. II . . . . . . . . 645--653 Gian Franco Tantardini and Massimo Simonetta Ab initio valence bond calculations. X. Vertical valence ionization potentials of allene and butatriene . . . . . . . . 655--662 Milan Randi\'c Symmetry properties of graphs of interest in chemistry. II. Desargues--Levi graph . . . . . . . . . 663--682 Stephen Wilson and David M. Silver Fourth-Order terms in the diagrammatic perturbation expansion for the electronic energy of atoms and molecules 683--692 A. Go\l\kebiewski New iterative scheme for a simultaneous calculation of $m$ first eigenstates of a real symmetric matrix . . . . . . . . 693--700 Leszek Z. Stolarczyk and Lucjan Piela Invariance properties of the multipole expansion with respect to the choice of the coordinate system . . . . . . . . . 701--711 J. Philippot and I. Sengers Optical activity of nonrigid molecules 713--715 Bernard J. Laurenzi Power moments of hydrogenic Green's functions and Green's functions of the second kind . . . . . . . . . . . . . . 717--729 Andoni Garritz and José Luis Gázquez and Miguel Castro and Jaime Keller Space partitioning in multiple scattering techniques. I. Hydrogen molecular ion and hydrogen molecule . . 731--744 H. Vogler Improved uncoupled Hartree--Fock (IUCHF) perturbation methods and bounds for the second-order energy in coupled Hartree--Fock perturbation theory . . . 745--750 F. A. Matsen and C. J. Nelin Spin-Free Quantum Chemistry. XXI. Hartree--Fock theory . . . . . . . . . . 751--767 S. Noor Mohammad Improved interaction potential for alkali halide molecules . . . . . . . . 769--782 C. V. Prasad and K. Sundaram On the polarity of the amide group and its impact on dipeptide conformation . . 783--792 Peter Stilbs Book Review: \booktitleNuclear magnetic resonance spectroscopy in molecular biology. Proceedings of the Eleventh Jerusalem Symposium on Quantum Chemistry and Biochemistry held in Jerusalem. Israel, April 3--7. 1978. B. Pullman, Ed. D. Riedel Publishing Company, Dordrecht, Holland. 1978. 532 pp. Price: \$56.00} . . . . . . . . . . . . . . . . 793--793 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . 1--2 Ralph E. Christoffersen Introduction . . . . . . . . . . . . . . 3--4 A. S. Davydov Solitons, bioenergetics, and the mechanism of muscle contraction . . . . 5--17 Girjesh Govil and Ramakrishna V. Hosur Organization of phospholipids in biological membranes . . . . . . . . . . 19--29 G. Biczó and I. Lukovits Are intermediate states responsible for certain specific properties of biological macromolecules? . . . . . . . 31--42 P. G. Bogach and V. L. Zyma and A. M. Shakhovsky and V. M. Danilova Conformational changes and excitation energy transfer in myosin--auramine O system . . . . . . . . . . . . . . . . . 43--50 George G. Hall What can quantum chemistry contribute to biology? . . . . . . . . . . . . . . . . 51--56 R. Gáspár, Jr. and R. Gáspáar Ab initio molecular fragment calculations with pseudopotentials . . . 57--64 K. Jankowski and P. Malinowski and M. Polasik Electron pair correlation energies for ZN$^{2+}$ . . . . . . . . . . . . . . . 65--70 V. A. Kuprievich and Z. G. Kudritskaya and V. E. Klymenko Role of electron correlation in the quantum-mechanical calculations of the Coulomb interaction energy in the DNA base pairs . . . . . . . . . . . . . . . 71--77 Z. Slanina Multimolecular clusters: Their isomerism and effective characteristics evaluated by quantum chemistry . . . . . . . . . . 79--86 B. Vernon Cheney and Timothy Tolly Electronic factors affecting receptor binding of dibenzo-p-dioxins and dibenzofurans . . . . . . . . . . . . . 87--110 Ignacio Tinoco, Jr. Circular dichroism of large molecules 111--117 S. N. Volkov Some aspects of the DNA hypochromic effect theory . . . . . . . . . . . . . 119--132 E. G. Petrov Mechanisms of electron transfer through proteins . . . . . . . . . . . . . . . . 133--152 V. E. Khutorsky and V. I. Poltev Conformational analysis of double-helical polynucleotides . . . . . 153--157 Donald J. Nelson and Anthony D. Theoharides and Andra C. Nieburgs and Richard K. Murray and Federico Gonzalez-Fernandez and Daeg S. Brenner Carbon-13 magnetic resonance study of lanthanide-substituted muscle calcium binding parvalbumins . . . . . . . . . . 159--174 Richard Lavery and Bernard Pullman Theoretical model study of the reactivity of benzo(a)pyrene diol epoxide with the amino groups of the nucleic acid bases . . . . . . . . . . . 175--188 V. I. Ivanov and V. B. Zhurkin and S. K. Zavriev and Yu. P. Lysov and L. E. Minchenkova and E. E. Minyat and M. D. Frank-Kamenetskii and A. K. Schyolkina Conformational possibilities of double-helical nucleic acids: Theory and experiment . . . . . . . . . . . . . . . 189--201 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. Frischleder and R. Lochmann Quantum-Chemical and semiclassical calculations of intermolecular interactions of phospholipids . . . . . 203--213 V. K. Fedyanin and L. V. Yakushevich Energy migration in one-dimensional structures with resonance interaction 215--219 Joyce J. Kaufman Quantum chemical and physicochemical influences on structure--activity relations and drug design . . . . . . . 221--241 P. \vCársky and R. Zahradník Ab initio calculations and absolute rate theory. Critical test for a series of elementary gas-phase reactions . . . . . 243--256 P. Hobza and P. \vCársky and R. Zahradník Role of entropy in formation of van der Waals complexes . . . . . . . . . . . . 257--260 Danuta Jeziorek and Bronislaw \.Zurawski Geometry of ammonia molecule in the lowest triplet state estimated theoretically . . . . . . . . . . . . . 261--264 G. Náray-Szabó Electrostatic isopotential maps for large biomolecules . . . . . . . . . . . 265--272 Richard Lozes and John R. Sabin Excited electronic states of a hydrogen bond: Bifluoride ion . . . . . . . . . . 273--275 Danuta Jeziorek and Bronis\law \.Zurawski Ab initio calculations including electron correlation for the minimum energy path of the ($^1$A$_1$) CH$_2$ $+$ ($^1\Sigma$)H$_2$ $\rightarrow$ ($^1$A$_1$) CH$_4$ insertion reaction 277--292 Andrzej Sawaryn and W. Andrzej Sokalski Theoretical studies on substrate binding to the active site of carbonic anhydrase 293--298 Henryk Chojnacki Intermolecular charge transfer in model hydrogen-bonded systems --- biological implications . . . . . . . . . . . . . . 299--309 David Dolphin and Anthony W. Addison and Max Cairns and Robert K. Dinello and Nicholas P. Farrell and Brian R. James and Donald R. Paulson and Curtis Welborn Heme proteins and metalloporphyrins: Redox chemistry and oxygen binding . . . 311--329 Gerald M. Maggiora Assessment of reaction center special-pair chlorophyll models . . . . 331--352 S. G. Christov Theory of chemical reactions in condensed media and its applications to biological processes . . . . . . . . . . 353--366 E. L. Andronikashvili and G. M. Mrevlishvili and G. Sh. Japaridze and V. M. Sokhadze Conformational properties of biomacromolecules (proteins and nucleic acids) at low temperatures and the problem of interaction of biopolymers with water molecules and ions of dissolved salts . . . . . . . . . . . . 367--377 Hans-Jörg Hofmann and Gustav Peinel and Thilo Weller Theoretical conformational analysis considering solvent effects . . . . . . 379--386 G. G. Sheina and E. D. Radchenko and S. A. Egupov and Yu. P. Blagoy and V. M. Orlov Charge transfer interactions between nucleic acid bases and strong acceptors 387--394 Alberte Pullman and Chrystyna Zakrzewska and David Perahia Molecular electrostatic potential of the B-DNA helix. I. Region of the guanine--cytosine base pair . . . . . . 395--403 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
O. B. Ptitsyn and A. V. Finkelstein Mechanism of protein folding . . . . . . 407--418 G. I. Likhtenstein and A. I. Kotelnikov and A. W. Kulikov and L. A. Syrtsova and V. R. Bogatyrenko and A. I. Melnikov and E. N. Frolov and A. I. Berg Some peculiarities of the electronic transfer in redox enzymes . . . . . . . 419--435 A. A. Makarov and D. R. Monaselidze and N. G. Esipova Intermolecular interactions of globular proteins in the crystal state . . . . . 437--444 I. G. Kaplan Modern state of intermolecular interaction theory . . . . . . . . . . . 445--465 Heinz Sklenar and Joachim Jäger Molecular structure--biological activity relationships on the basis of quantum-chemical calculations . . . . . 467--484 L. Turi Nagy and P. Pelikán and M. Li\vska and M. Haring and M. \vCeppan and M. Breza Molecular orbital study of molecular nitrogen fixation . . . . . . . . . . . 485--500 M. Saute and A. Laforgue Generalization of the second quantization operators: Electron attachment and detachment operators . . 501--507 Milo\vn Tichy Possible connection between lipophilicity and steric substituent constants . . . . . . . . . . . . . . . 509--515 B. S. Zhorov and V. A. Govyrin Relationship between spatial structure and pharmacological activity of a series of $\beta$-adrenomimetics . . . . . . . 517--525 V. G. Plotnikov Regularities of the processes of radiationless conversion in polyatomic molecules . . . . . . . . . . . . . . . 527--541 Milo\vs Nepra\vs and Milo\vs Titz Influence of annelation by benzene ring on electronic absorption spectra and on character of the singlet $\pi$--$\pi$* transitions at polynuclear p-quinones 543--555 A. I. Onipko Theory of the excitation spectrum of nondiagonal disordered systems . . . . . 557--571 Ralph E. Christoffersen Electronic structural properties and photosynthesis . . . . . . . . . . . . . 573--604 R. Czermi\'nski and B. Lesyng and A. Pohorille Tautomerism of pyrimidine bases --- uracil, cytosine, isocytosine: Theoretical study with complete optimization of geometry . . . . . . . . 605--613 Andrzej Jaworski and Irena Ekiel Calculations of $^1$H NMR coupling constants for conformational studies of isomeric pentofuranosyl nucleosides . . 615--622 A. M. Kosevich and V. L. Galkin and M. L. Polyakov Effect of low-molecular impurity on the melting of DNA-type macromolecules . . . 623--629 D. Demoulin and A-M. Armbruster and B. Pullman Quantum-mechanical study of the interaction of glyoxal with arginine . . 631--639 A. Pullman and D. Demoulin Model studies on the active site of carbonic anhydrase: Ligand properties and CO$_2$ binding . . . . . . . . . . . 641--653 G. G. Malenkov and A. V. Gagua and V. P. Timofeev Influence of intermolecular interactions on the DNA conformation . . . . . . . . 655--668 B. Pullman Recent developments on the mechanism of chemical carcinogenesis by aromatic hydrocarbons . . . . . . . . . . . . . . 669--689 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. K. Mishra and K. Bhaumik and S. C. Mathur and S. Mitra Excitons and Bose--Einstein condensation in living systems . . . . . . . . . . . 691--706 E. M. Popov Quantitative approach to conformations of proteins . . . . . . . . . . . . . . 707--737 B. S. Marinov Photoinduced electron transport across protein-containing membranes . . . . . . 739--743 S. A. Moskalenko and E. P. Pokatilov and M. F. Miglei and E. S. Kiselyova Bose condensation of phonons in biological systems . . . . . . . . . . . 745--752 V. V. Strelko and K. D. Lavrinenko-Ometzinskaja and T. A. Karaseva and L. V. Pisarzhevsky Quantum-Chemical investigation of cation motion mechanism in modes of biological channels with phosphate groups . . . . . 753--760 V. A. Zasukha and S. V. Volkov Theory of electron transfer in donor--acceptor pairs . . . . . . . . . 761--767 V. P. Almazov and Yu. V. Morozov and F. A. Savin and B. S. Sukhareva Interrelations between electronic structure and spatial geometry of specific ligands in the functioning active site of some pyridoxal-p-dependent enzymes . . . . . 769--775 M. V. Volkenstein and I. B. Golovanov and V. M. Sobolev Electron-conformational interactions and functioning of enzyme molecules . . . . 777--789 M. V. Volkenstein and I. B. Golovanov and V. M. Sobolev Interfragment interactions in peptide molecules . . . . . . . . . . . . . . . 791--797 V. V. Shilov and N. E. Kruglyak and Yu. S. Lipatov Modeling of the short-range order for polymers by the ideal peak method . . . 799--808 David S. Kliger Spectroscopic and photochemical studies of model visual pigment chromophores . . 809--817 I. A. Bolotina and V. O. Chekhov and V. Yu. Lugauskas Determination of the secondary structures of proteins by circular dichroism spectra. Calculation of the protein basic circular dichroism spectra for antiparallel and parallel $\beta$-structures and $\beta$-bends . . 819--824 F. A. Savin and Yu. V. Morozov and A. V. Borodavkin and V. O. Chekhov and E. I. Budowsky and N. A. Simukova Electronic structure of the pyrimidine and purine components of nucleic acids in their ground and lower excited singlet and triplet states . . . . . . . 825--831 V. A. Kuprievich and O. V. Shramko Theoretical study of electronic spectra of the DNA bases . . . . . . . . . . . . 833--837 Adolph B. Bolotin and Victor A. Bolotin and Victoria L. Gineityte Torsional isomerization of biologically active bicyclic molecules . . . . . . . 839--845 E. V. Frisman and S. V. Slonitsky and A. N. Veselkov Influence of solvent structure on the conformation of the native DNA molecule 847--855 A. R. Khokhlov Conditions of formation of liquid crystals from biopolymer solutions . . . 857--862 V. I. Poltev Simulation of intermolecular and intramolecular interactions of nucleic acid subunits by means of atom--atom potential functions . . . . . . . . . . 863--868 G. N. Sarkisov and Yu. V. Agrafonov and G. A. Martynov Solvation of nonpolar groups of biomacromolecules . . . . . . . . . . . 869--875 V. N. Kharkyanen and L. N. Khristoforov and V. V. Kukhtin and E. G. Petrov Mechanisms of charge separation in bacterial photosynthesis . . . . . . . . 877--882 A. P. Mineyev and Yu. A. Sharonov and N. A. Sharonova and V. A. Figlovsky Orbit--orbit interaction in the NO--Fe(II) Hemoproteins studied by the low-temperature magnetic circular dichroism: Dynamic Jahn--Teller effect detected by MCD . . . . . . . . . . . . 883--889 L. N. Markovsky and O. M. Polumbrik and A. M. Nesterenko Quantum-chemical investigation of spatial and electronic structure of verdazyl and its derivatives . . . . . . 891--895 E. Clementi and G. Corongiu Interaction of water with DNA single and double helix in the B conformation . . . 897--915 Chikayoshi Nagata and Masahiko Kodama and Teruyuki Kimura and Tamié Yamaguchi Metabolic activation of chemical carcinogens and binding of metabolites with nucleic acid bases . . . . . . . . 917--930 N. M. Bazhin and B. I. Yakobson and A. I. Burshtein Estimation of some parameters of the exchange mechanism of luminescence decay 931--935 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ll. Espinoza and A. Toro and P. Fuentealba Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory . . . . . . 939--954 A. Meunier and B. Levy Difficulties in the computation of physical observables due to a truncated CI . . . . . . . . . . . . . . . . . . . 955--972 S. S. Crotov and A. A. Ischenko and L. S. Ivashkevich Thermodynamic functions for vibronic systems . . . . . . . . . . . . . . . . 973--983 Sylvio Canuto and Osvaldo Goscinski Continuum contribution to polarizabilities and scaling . . . . . . 985--991 E. J. Brändas and C. H. Obcemea Analytic perturbation theory and localization phenomena . . . . . . . . . 993--1007 Paul G. Mezey and Raymond Daudel and Imre G. Csizmadia Dependence of approximate ab initio molecular loge sizes on the quality of basis functions . . . . . . . . . . . . 1009--1019 Luiz G. Ferreira and Adalberto Fazzio and Huberto Closs and Luiz M. Brescansin Study of the muffin-tin approximation in the multiple-scattering method . . . . . 1021--1031 Richard D. Harcourt and Walter Roso Valence-bond studies of four-electron three-center bonding units. II. FNO, HNO, LiNO, LiON, and HF$_2^-$ . . . . . 1033--1049 S. K. Srivastava and P. C. Mishra Electronic structure, spectra, and mechanism of photodimerization of pyrimidine bases . . . . . . . . . . . . 1051--1068 K. Ruedenberg and L. M. Cheung and S. T. Elbert MCSCF optimization through combined use of natural orbitals and the Brillouin--Levy--Berthier theorem . . . 1069--1101 L. M. Cheung and K. R. Sundberg and K. Ruedenberg Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene . . . . . . . . 1103--1139 R. Czermi\'nski and B. Lesyng and A. Pohorille Tautomerism of oxopyridines and oxopyrimidines: Theoretical study with complete optimization of geometry . . . 1141--1148 Pratibha Jolly Improved minimization for the Hylleraas six-parameter wave function . . . . . . 1149--1150 A. B. Sannigrahi and B. Guha Niyogi Triplet instability in semiempirical RPA calculations of conjugated systems containing heteroatoms . . . . . . . . . 1151--1155 Jean-Louis Calais Book Review: \booktitleCrystals as giant molecules. Lecture notes in chemistry, no. 9. by A. Julg. Springer-Verlag, Berlin, 1978. 142 pp . . . . . . . . . . 1157--1157 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. Kibler and E. Elbaz Diagram approach to character formulas for finite and compact groups . . . . . 1161--1194 C. R. Sarma and K. V. Dinesha Subduction coefficients for $<2^{N/2 - S}, 1^{2S}> \downarrow <2^{N_1/2 -S_1}, 1^{2S_1}> \otimes <2^{N_2 /2 } - S_2>, 1^{2S_2}>$ of $U(n) \downarrow U(n_1) \otimes U(n_2)$ . . . . . . . . . . . . 1195--1207 Ajit Banerjee and John W. Kenney III and Jack Simons Polarization Green's function with multiconfiguration self-consistent-field reference states . . . . . . . . . . . . 1209--1237 G. C. Shukla and S. I. Easa Dispersion interaction between helium pair from hydrodynamic analogy to quantum mechanics . . . . . . . . . . . 1239--1247 W. van Dijk and M. Razavy Collinear collision of an atom with a homonuclear diatomic molecule . . . . . 1249--1263 John Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. I . . . . . . . . . . . . 1265--1277 John Avery and Erik Berg Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. II . . . . . . . . . . . . 1279--1299 Marcy E. Rosenkrantz and Daniel D. Konowalow Composition of the partial wave expansion as a parameter in the MSX$\alpha$ scheme . . . . . . . . . . . 1301--1305 P. E. S. Wormer and J. Paldus Configuration interaction matrix elements. I. Algebraic approach to the relationship between unitary group generators and permutations . . . . . . 1307--1319 J. Paldus and P. E. S. Wormer Configuration interaction matrix elements. II. Graphical approach to the relationship between unitary group generators and permutations . . . . . . 1321--1335 Biswajit Basu and R. D. Tiwari and Arun K. Dey Free-electron molecular-orbital treatment of chalcone group of dyes . . 1337--1346 J. P. Flament and H. P. Gervais Equations-of-motion method: Calculation of the k lowest or highest solutions . . 1347--1356 Kazuyoshi Sakamoto and Toshitaka Terasaka Effective utilization of off-diagonal hypervirial relations considering diagonal hypervirial relation: Harmonic oscillator case . . . . . . . . . . . . 1357--1368 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Bernard Pullman Reminiscences . . . . . . . . . . . . . 33--45 Anonymous Masthead . . . . . . . . . . . . . . . . 33--45 Peter Politzer and Kenneth C. Daiker and Vernon M. Estes The role of hydrogen bonding in some diol epoxides . . . . . . . . . . . . . 47--53 Milan Randi\'c and Charles L. Wilkins Graph theoretical study of structural similarity in benzomorphans . . . . . . 55--71 Louise Karle Hanson Axial ligand effects on iron and manganese porphyrins: Extended Hückel calculations of cyt P450 analogs and of O$_2$ binding to iron and manganese . . 73--87 Mirna Estrada and Guillermo Del Conde Electron affinities of glyoxal, methylglyoxal, and vitamin C: Some aspects of the interaction between vitamin C and a protein model . . . . . 89--92 Marie-Madeleine Rohmer and Gilda H. Loew Electronic structure and properties of model oxy and carboxy ferrous cytochrome P450: Comparison of semiempirical and ab-initio calculations . . . . . . . . . 93--104 Donald D. Shillady and Sheryl Baldwin-Boisclair Dipole-optimized Gaussian orbitals for rapid computation of electrostatic molecular potential contour maps . . . . 105--114 M. Sundaralingam and E. Westhof The ``rigid'' nucleotide concept in perspective . . . . . . . . . . . . . . 115--130 M. M. Dhingra and Ramaswamy H. Sarma Transmission, evolution, and helix handedness of nucleic acid conformation 131--152 Vithal M. Kulkarni and N. Vasanthkumar and Anil Saran and Girjesh Govil Conformational structure of propranolol: A $\beta$-adrenergic blocking drug studied by NMR and PCILO methods . . . . 153--170 W. Grant Cooper Proton transitions in hydrogen bonds of DNA: A first-order perturbation model 171--188 A. Les and I. Ortega Blake Magnesium and calcium cation-ligand interactions within the pseudopotential approach. I. Cation-water interaction 189--201 R. H. Davies and D. A. Smith and D. J. McNeillie and T. R. Morris Identification of biologically active conformations in flexible drug molecules 203--221 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 benzo(a)pyrene and its metabolites . . . . . . . . . . . . . . 223--257 Gilda Loew and B. S. Sudhindra and S. Burt and G. R. Pack and R. Macelroy Aromatic amine carcinogenesis: Activation and interaction with nucleic acid bases . . . . . . . . . . . . . . . 259--281 Robert M. Syren and Charles R. Windsor and Sidney W. Fox Inhibition of glyoxalase I by thermal copolyamino acids . . . . . . . . . . . 283--288 D. W. Urry and A. Spisni and M. A. Khaled and M. M. Long and L. Masotti Transmembrane channels and their characterization in phospholipid structures . . . . . . . . . . . . . . . 289--303 Gregory D. Berger and Paul G. Seybold Substituent effects in chemical carcinogenesis: Chrysene and its methyl derivatives . . . . . . . . . . . . . . 305--311 G. L. Findley and S. P. McGlynn A generalized genetic code . . . . . . . 313--327 A. T. Fromhold Difference equation solutions for hopping transport of ions through membranes . . . . . . . . . . . . . . . 329--342 C. Mahalingam Venkatachalam and Dan W. Urry Conformational energetics of $\beta$-helical transmembrane channels and voltage-dependent conductance of poly-(Ala-Ala-GIy) . . . . . . . . . . . 343--351 D. Perahia and A. Pullman and B. Pullman Molecular electrostatic potential of the B-DNA helix. V. Poly(dG$\cdot$dC) and poly(dA$\cdot$dT) . . . . . . . . . . . 353--363 D. Cabrol and H. Broch and D. Vasilescu Quantum mechanical study of (Gly-Pro-Pro) repetitive unit in relation to collagen structure . . . . . 365--375 E. L. Mehler Ab-initio calculations on protein secondary structure: Preliminary studies of hydrogen bonding in the $\alpha$ helix and the $3_{10}$ helix . . . . . . 377--379 George R. Pack and Gilda H. Loew Semiempirical studies of the mechanism of models for the N-hydroxylation of amines by cytochrome P450 . . . . . . . 381--390 Józef S. Kwiatkowski and Bogdan Lesyng Modified $\pi$--SCF MO CI calculations for anionic forms of pyrimidinic nucleic acid bases . . . . . . . . . . . . . . . 391--408 J. Langlet and P. Claverie and B. Pullman and D. Piazzola Studies of solvent effects. IV. Study of hydration of the dimethyl phosphate anion (DMP$^-$) and of the solvent effect upon its conformation . . . . . . 409--437 P. R. Andrews and G. P. Jones Conformational analysis of convulsant and anticonvulsant barbiturates . . . . 439--452 Glenn Butt and Roderich Walter and V. Renugopalakrishnan and M. E. Druyan Conformational energy calculations on the CNS-active peptide Pro-Leu-Gly-NH$_2$ . . . . . . . . . . . 453--458 Richard Lavery and Marçal De Oliveira and Bernard Pullman A preliminary theoretical study of the acid catalyzed hydration of glyoxal, methylglyoxal, and other simple aldehydes . . . . . . . . . . . . . . . 459--466 Richard Lavery and Bernard Pullman A theoretical model study of the mechanism of action of the enzyme glyoxylase I . . . . . . . . . . . . . . 467--474 Theresa Julia Zielinski and Masayuki Shibata and Robert Rein Ab-initio STO-3G energy of tautomerism for uracil . . . . . . . . . . . . . . . 475--480 Robert Rein and Thomas Kieber-Emmons Theory of ionic effects on intermolecular interactions in polyions: Application to ethidium binding to DNA 481--489 F. Ribas Prado and C. Giessner-Prettre and B. Pullman Ab initio quantum-mechanical calculations of the variation of the magnetic shielding constant of hydrogen and carbon 13 nuclei of the dimethylphosphate anion as a function of molecular conformation: A model study for nucleic acid constituents . . . . . 491--501 Joyce J. Kaufman Spin, symmetry, and orbital filling restrictions indicate the necessity for ab-initio configuration interaction calculations in several fundamental chemical carcinogenesis problems . . . . 503--510
J. Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. III . . . . . . . . . . . 403--412 E. Bright Wilson Einstein and quantum mechanics . . . . . 1--4 E. Bright Wilson On the definition of molecular structure in quantum mechanics . . . . . . . . . . 5--14 Neil S. Ostlund Chemistry, computers, and microelectronics: Present and future prospects . . . . . . . . . . . . . . . 15--38 Poul W. Thulstrup and Jan Linderberg Bounds to Coulomb Interaction Integrals 39--50 Keith Mcdowell The incomplete basis set problem. III. Virtual orbitals and the CIBS expansion of Hartree--Fock energies . . . . . . . 51--58 R. D. Poshusta Singer polymals. II. Tempering methods 59--66 J. D. Talman and P. S. Ganas and A. E. S. Green Comparative studies of atomic independent-particle potentials . . . . 67--76 Germund Höjer Two-parameter exponential-type basis functions for atomic calculations. II 77--80 I. Adawi Perturbation expansion of the single-particle density matrix . . . . . 81--92 Clemens C. J. Roothaan and John Detrich and Darrel G. Hopper An improved MCSCF method . . . . . . . . 93--101 Darwin W. Smith and Salem Jagannathan and George S. Handler Density functional theory of atomic structure. I. Exchange and correlation potentials for two-electron atoms . . . 103--110 George S. Handler and Darwin W. Smith Density functional theory of quantum mechanical systems. II. Accurate potential and energy functionals and their representations . . . . . . . . . 111--114 P. Csavinszky Approximate variational solution of the Thomas--Fermi--Amaldi equation for singly charged negative ions . . . . . . 115--120 Everett G. Larson The role of symmetry in representing reduced density operators and reduced transition density operators: General formulation with specific application to atomic systems . . . . . . . . . . . . . 121--140 M. Costas and A. Garritz The MS potential from a set of overlapping densities . . . . . . . . . 141--162 J. W. Mintmire LCAO methods in the X$\alpha$ formalism: A comparison of results for the F$_2$ molecule . . . . . . . . . . . . . . . . 163--168 Hafez Kobeissi and Mounzer Dagher Analytic expression of the rotation-vibration eigenfunction of any electronic potential of a diatomic molecule . . . . . . . . . . . . . . . . 169--174 Aldwyn H. Tang Kai and Leon L. Combs A MS--X$\alpha$--MT study of cyclobutane 175--182 J. R. Buchler and J. Perdang De vibrantibus systematibus lente autonomiterque evolventibus. (Latin) [] 183--187 J. Harris The role of occupation numbers in HKS theory . . . . . . . . . . . . . . . . . 189--193 Michael B. Hall Generalized molecular orbital theory: Ground state and ionization potentials of water and dinitrogen . . . . . . . . 195--203 Y. J. I'haya and Tetsuo Morikawa and Junji Nakano Theoretical prediction of g tensors and hyperfine coupling tensors of triplet molecules . . . . . . . . . . . . . . . 205--214 Paul A. Westhaus Effective Hamiltonians and the quasidegeneracy problem: Calculations on ethylene . . . . . . . . . . . . . . . . 215--223 J. A. Pople and R. Krishnan and H. B. Schlegel and J. S. Binkley Derivative studies in Hartree--Fock and Mòller--Plesset theories . . . . . . . . 225--241 N. Gresh and P. Claverie and A. Pullman Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure . . . . . . . . . . . 243--253 P. C. Hariharan and Herbert E. Popkie and Joyce J. Kaufman Nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO calculations. X. The attack of the simplest ultimate carcinogen, CH$_3^+$, on guanine by a MERGE technique and a possible fundamental difference between methylating versus ethylating ultimate carcinogens . . . . . . . . . . . . . . 255--265 C. B. Duke Electronic structure of large molecules: CNDO/S3 model . . . . . . . . . . . . . 267--281 J. M. André and L. A. Burke and J. Delhalle and G. Nicolas and P. H. Durand A nonempirical model potential technique for calculations of band structures of polymers . . . . . . . . . . . . . . . . 283--291 D. J. Klein Long-range order for spin pairing in valence bond theory . . . . . . . . . . 293--303 F. A. Matsen The unitary-group formulation of coupled-cluster many-electron theory . . 305--309 C. J. Nelin The unitary-group formulation of the open-shell random-phase approximation 311--320 L. Salem The mechanism of the chemical reaction, with recent developments pertaining to heterogeneous catalysis . . . . . . . . 321--330 William H. Fink and Aldona M. Butkus and Jesus P. Lopez A novel ab initio approach to problems of electronic structure calculations of the gas-solid interface . . . . . . . . 331--347 A. Fazzio and M. J. Caldas and J. R. Leite Point defects in covalent semiconductors: A molecular cluster model . . . . . . . . . . . . . . . . . 349--361 S. P. Singhal and J. Callaway Point defects in aluminum: Single vacancy . . . . . . . . . . . . . . . . 363--366 J. T. H. M. De Hosson and W. Van Der Lugt The Knight shift in liquid binary alloys: An application of quantum chemistry in liquid- and solid-state physics . . . . . . . . . . . . . . . . 367--375 José Luis Gázquez and Elba Ortíz and Jaime Keller Electron gas model for inhomogeneous systems . . . . . . . . . . . . . . . . 377--385 Jean-Louis Calais Direct and indirect solutions of gap equations . . . . . . . . . . . . . . . 387--393 José R. Leite and Armando C. Ferraz and L. G. Ferreira Variational cellular method in molecular and crystal electronic structure calculations . . . . . . . . . . . . . . 395--402 John Avery Transferable integrals in a deformation density approach to crystal orbital calculations. III . . . . . . . . . . . 403--412 Gregory H. Wannier Energy spectrum for Bloch electrons in a magnetic field . . . . . . . . . . . . . 413--421 B. H. Brandow Ground state and elementary excitations of a model valence-fluctuation system 423--444 A. J. Freeman and C. S. Wang and T. Jarlborg and M. Weinert and F. Wagner and C. W. Chu Electronic structure of CuCl . . . . . . 445--451 A. B. Kunz and R. S. Weidman and T. C. Collins Electronic and transport properties of CuCl . . . . . . . . . . . . . . . . . . 453--465 Bernd T. Matthias Superconductivity, $p$-state pairing, and magnetism . . . . . . . . . . . . . 467--469 John D. Goddard and Nicholas C. Handy and Henry F. Schaefer III Generalization of the direct configuration interaction method to the Hartree--Fock interacting space for doublets, quartets, and open-shell singlets . . . . . . . . . . . . . . . . 471--471 Anonymous Subsymposium on electron scattering, molecular collisions, and their computational methods . . . . . . . . . 473--473 Ole Halkjaer and Jan Linderberg Potential Curves and Non-Adiabatic Coupling Matrix Elements for the O$^+$--Ne system . . . . . . . . . . . . 475--484 Yngve Öhrn and Jan Linderberg Linda and Ole Halkjaer . . . . . . . . . 485--485 Joel M. Bowman Sudden approximation theory of vibrational excitation . . . . . . . . . 487--500 M. R. Flannery Atomic and molecular collision processes in rare-gas-halide lasers and rare-gas excimer lasers . . . . . . . . . . . . . 501--529 Steven L. Guberman Potential curves for dissociative recombination of O$^+_2$ . . . . . . . . 531--540 Paul L. Devries and Kai-Shue Lam and Thomas F. George Molecular collisions in a laser field: Basis set selection and the rotating-wave approximation . . . . . . 541--551 E. Nòrby Svendsen Calculation of Raman intensities . . . . 553--557 Michael J. Redmon Recent results from three-dimensional quantum reactive scattering theory . . . 559--568 Lawrence R. Relyea and David A. Micha Multichannel treatment of Penning ionization in He* $(1s 2s, ^3S)$ $+$ Ar with discretization of the electronic continuum . . . . . . . . . . . . . . . 569--577 F. A. Gianturco and U. T. Lamanna and S. Salvini Electron--molecule scattering at low and intermediate energies: A Glauber--eikonal approximation for simple targets . . . . . . . . . . . . . 579--600 Donald G. Truhlar and Kunizo Onda and Robert A. Eades and David A. Dixon Effective potential approach to electron--molecule scattering theory . . 601--632 Ronald J. W. Henry Low-energy-electron--diatomic molecule scattering . . . . . . . . . . . . . . . 633--644 P. W. Langhoff and A. Gerwer and C. Asaro and B. V. Mckoy Photoionization in molecular oxygen . . 645--657 Göran Wendin Collective effects, relaxation, and localization of hole levels in atoms, molecules, solids, and adsorbates . . . 659--670 G. Theodorakopoulos and C. A. Nicolaides and D. R. Beck One-electron binding and Auger energies of sulfur in atomic and molecular states 671--681 W. D. Barfield Partial photoionization cross sections and radiative recombination rate coefficients for Li-like ions. II . . . 683--693 John C. Englund and William C. Schieve and Robert F. Gragg A stochastic master equation description of laserlike systems . . . . . . . . . . 695--704 R. L. Coldwell A direct Monte Carlo evaluation of the derivative of the Born--Oppenheimer potential between two ions in liquid sodium . . . . . . . . . . . . . . . . . 705--717 Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi