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Volume 1, Number ??, 1967P. O. Löwdin Nature of Quantum Chemistry . . . . . . 1
J. C. Slater Quantum Physics in America Between the Wars . . . . . . . . . . . . . . . . . . 1
J. C. Slater The Current State of Solid-State and Molecular Theory . . . . . . . . . . . . 37
K. H. Johnson Multiple Scattering (Green's Function) Model For Polyatomic Molecules II. Theory . . . . . . . . . . . . . . . . . 361 A. C. Wahl and R. H. Land The Evaluation of Multicenter Integrals by Polished Brute Force Techniques. I. Analysis, Numerical Methods, and Computational Design of the Potential-Charge Distribution Scheme . . 375
R. Lefebvre and Y. G. Smeyers Extended Hartree--Fock Calculations For the Helium Ground State . . . . . . . . 403
T. M. Wilson Lower Bounds to Eigenvalues of the Schrödinger Equation by the Partitioning Technique . . . . . . . . . . . . . . . 511
R. Janoschek and H. Preuss and G. Diercksen Wellenmechanische Absolutrechnungen an Molekulen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode XI. Das Hydroxylanion (OH)$^-$ . . . . . . . . . 649--652
P. O. Löwdin Eigenvalue Problem in A Linearly Dependent Basis and the Super Secular Equation . . . . . . . . . . . . . . . . 811
P. Lindner and S. Lunell On the Choice of Spin Functions in the AMO Method . . . . . . . . . . . . . . . 841
H. H. Michels and F. E. Harris Valence Configuration Interaction Calculations For Atomic Scattering . . . 21--27 Erkki J. Brändas Scaled AMO Calculations on the Hydrogen Molecule. II. the $1s {\Sigma} 2p {\Sigma} {}^1{\Sigma}_u^+$ State . . . . 37
P. O. Löwdin Some Comments on the Treatment of Symmetry Properties in Perturbation Theory . . . . . . . . . . . . . . . . . 137 P. Lindner and P. O. Löwdin Upper and Lower Bounds in Second-Order Perturbation Theory and The Unsöld Approximation . . . . . . . . . . . . . 161
M. T. Marron and J. H. Weare A Variation Principle For Energy Differences Between States of Two Different Hamiltonians . . . . . . . . . 729 A. Pipano and I. Shavitt Convergence Studies in Configuration Interaction Calculations . . . . . . . . 741 Z. Gershgorn and I. Shavitt An Application of Perturbation Theory Ideas in Configuration Interaction Calculations . . . . . . . . . . . . . . 751 O. Goscinski and Y. Öhrn Coupling of Equivalent Particles in A Field of Given Symmetry . . . . . . . . 845 P. O. Löwdin Studies in Perturbation Theory. XIII. Treatment of Constants of Motion in Resolvent Method, Partitioning Technique, and Perturbation Theory . . . 867
J. O. Hirschfelder Coordinates Which Diagonalize the Kinetic Energy of Relative Motion . . . 17
J. Kouba and Y. Öhrn On the Projection of Many-Electron Spin Eigenstates . . . . . . . . . . . . . . 513
P. O. Löwdin and O. Goscinski The Exchange Phenomenon, the Symmetric Group, and the Spin Degeneracy Problem 533 E. W. Thulstrup Assignment of the Lowest Electronic Transitions in Benzene, C$_6$H$_6$ . . . 641
A. Wallis and D. L. S. McElwain and H. O. Pritchard The Variation Method and the Algebraic Eigenvalue Problem . . . . . . . . . . . 711 J. O. Hirschfelder Formal Rayleigh--Schrödinger Perturbation Theory For Both Degenerate and Non-Degenerate Energy States . . . . . . 731
T. M. Wilson A Study of the Electronic Structure of the First-Row Transition-Metal Compounds 757 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--??)
E. Brändas and O. Goscinski Critical Point, Singularities, and Extrapolations in the Helium Isoelectronic Sequence . . . . . . . . . 571 D. C. Jain A Study of Some Potential Energy Functions For Diatomic Molecules . . . . 579--586 P. Jòrgensen and J. Linderberg Time-Dependent Hartree--Fock Calculations in the Pariser--Parr--Pople Model Applications to Aniline, Azulene and Pyridine . . . . . . . . . . . . . . 587--602
J. C. Slater Note on the Space Part of Antisymmetric Wavefunctions . . . . . . . . . . . . . 561
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
H. P. D. Liu and G. Verhaegen Electronic States of NH and OH+ . . . . 103
O. Goscinski and E. Brändas Padé Approximants to Physical Properties Via Inner Projections . . . . . . . . . 131--156 R. J. Bartlett and E. J. Brändas Geometric Sumrule and the Reduced Partitioning Procedure . . . . . . . . . 151 G. Sperber Analysis of Reduced Density Matrices in the Coordinate Representation. I. Definitions and Basic Formulas . . . . . 177 G. Sperber Analysis of Reduced Density Matrices in the Coordinate Representation. II. the Structure of Closed-Shell Atoms in the Restricted Hartree--Fock Approximation 189 J. C. Slater Treatment of Exchange in Atomic, Molecular, and Solid-State Theory . . . 403 D. F. Brailsford and G. G. Hall Symmetry Properties of One- and Two-Electron Molecular Integrals . . . . 657--668 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
Nelson H. F. Beebe A Note on Space Spanning . . . . . . . . 439--441
G. A. Gallup The $N$-Electron Problem and Matrices Representing the Symmetric Groups . . . 761--778 G. R. Sperber The Computation of Density Matrix Values in Configuration Space . . . . . . . . . 795--797 G. 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 G. A. Gallup Valence-Bond Calculations and Matrix Elements Between Two Tableau Functions of Non-Orthogonal Orbitals . . . . . . . 899--910
Nelson H. F. Beebe and Sten Lunell A Projection Operator Technique for Orbital Basis Variation . . . . . . . . 1149--1155
H. Kashiwagi and F. Sasaki A Generalization of the Löwdin Orthogonalization . . . . . . . . . . . 515--520
M. Elder Use of Molecular Symmetry in SCF Calculations . . . . . . . . . . . . . . 75--85 A. Graovac and H. J. Monkhorst and T. Zivkovic Slater Orbital Molecular Integrals with Numerical Fourier Transform Methods. I. (Coplanar) Multicenter Exchange Integrals over 1s Orbitals . . . . . . . 233--251
D. R. Beck and C. A. Nicolaides The Effect of Electron Correlation on Atomic Properties . . . . . . . . . . . 17--28
R. Caballol and R. Gallifa and J. M. Carbo Riera and R. ??? Generalized Open Shell SCF Theory . . . 373--394 F. Sasaki Matrix Elements in Configuration Interaction Calculations . . . . . . . . 605--617 J. Linderberg and D. Prato Dynamic Polarizability of Helium: A Random Phase Approximation Calculation 901--913
B. H. Brandow Formal Theory of Effective $\pi$-Electron Hamiltonians . . . . . . ??
R. J. Bartlett and D. M. Silver Some Aspects of Diagrammatic Perturbation Theory . . . . . . . . . . 183--198
E. Brändas and M. Hehenberger and H. V. McIntosh Dispersion Relations and Spectral Densities . . . . . . . . . . . . . . . 103--117 P. W. Thulstrup Smooth Interpolation, Fourier Transformation, and Two-Center Overlap Integrals For Numerical Atomic Orbitals 789--795
H. E. Popkie and J. 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
H. Kashiwagi Integral Approximations on the Basis of Semiorthogonalized Orbitals . . . . . . 135--141
Nelson H. F. Beebe On the Symmetry of Filled Shells . . . . 1007--1010
H. E. Popkie and J. J. Kaufman Molecular Calculations with the MODPOT, VRDO and MODPOT/VRDO Procedures. IV. Boron Hydrides and Carboranes . . . . . ??
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
Nelson H. F. Beebe and Jan Linderberg Simplifications in the Two-Electron Integral Array in Molecular Calculations 683--705
Y. Öhrn and J. Linderberg Characteristics of the Consistent Ground State of the Random Phase of Approximation . . . . . . . . . . . . . 1--18
P. W. Thulstrup and J. Linderberg Bounds to Coulomb Interaction Integrals 39--50 J. Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. III . . . . . . . . . . . 403--412 O. Halkjaer and J. Linderberg Potential Curves and Non-Adiabatic Coupling Matrix Elements for the O$^+$--Ne system . . . . . . . . . . . . 475--484
Nelson H. F. Beebe Modification of Virtual Orbitals . . . . 589--600
J. Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. I . . . . . . . . . . . . 1265--1277 J. Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. II . . . . . . . . . . . . 1279--1299
J. Avery Transferable Integrals in a Deformation Density Approach to Crystal Orbital Calculations. IV . . . . . . . . . . . . ??
J. Linderberg Algebraic Reduction of the Real Symmetric $4 \times 4$ Secular Problem 237--249
J. Cizek and F. Vinette and J. Paldus Explicit algebraic form of coupled cluster equations for the PPP model of benzene with an approximate inclusion of triexcited clusters . . . . . . . . . . 831--851
Herbert H. H. Homeier and E. Otto Steinborn Improved Quadrature Methods for Three-Center Nuclear Attraction Integrals with Exponential-Type Basis Functions . . . . . . . . . . . . . . . 625--645
Herbert H. H. Homeier and E. Otto Steinborn Improved Quadrature Methods for the Fourier Transform of a Two-Center Product of Exponential-Type Basis Functions . . . . . . . . . . . . . . . 399--411
H. W. Jones Löwdin alpha-function, overlap integral, and computer algebra . . . . . . . . . . 749--754
M. E. Clarkson and H. O. Pritchard A Laplace transform solution of Schrödinger's equation using symbolic algebra . . . . . . . . . . . . . . . . 829--844
Herbert H. H. Homeier and E. Otto Steinborn On the Evaluation of Overlap Integrals with Exponential-type Basis Functions 761--778
F. Vinette Quasispin symmetry for the derivation of coupled cluster equations for the Hubbard model of benzene . . . . . . . . 1737--1746
V. I. Perevozchikov and I. V. Maslov and A. W. Niukkanen and Herbert H. H. Homeier and E. Otto Steinborn On the Combination of Two Methods for the Calculation of Multicenter Integrals Using STO and B Function Basis Sets . . 45--57
J. S. Murray and J. M. Seminario and M. C. Concha and P. Politzer An Analysis of Molecular Electrostatic Potentials Obtained by a Local Density Functional Approach . . . . . . . . . . 113 C.-G. Zhan Maximum Overlap Symmetry Molecular Orbital Model . . . . . . . . . . . . . 123 W. L. Shelver and H. Rosenberg and W. H. Shelver Molecular Conformation of Bilirubin from Semiempirical Molecular Orbital Calculations . . . . . . . . . . . . . . 141 P. H. Reggio A Search for Properties Which Produce Discrimination Between Cannabinoid Psychoactivity and Analgesic Activity 165 S. Hariharan and W. H. Shelver Conformational Studies of (S)Idazoxan and (S)Methoxyidazoxan Using am7 and pm3 Semiempirical Molecular Orbital Methods 181 I. Alkorta and H. O. Villar Quantum Mechanical Parametrization of a Conformationally Dependent Hydrophobic Index . . . . . . . . . . . . . . . . . 203 N. G. J. Richards and P. B. Williams and M. S. Tute Empirical Methods for Computing Molecular Partition Coefficients: II. Inclusion of Comformational Flexibility within Fragment-Based Approaches . . . . 219 C. Cometta-Morini and G. H. Loew Structural and Electronic Requirements for Binding at the Mu-Opioid Receptor 235 P. Du and G. H. Loew Role of Axial Ligand in the Electronic Structure of Model Compound I Complexes 251 J. J. Perez and G. H. Loew and H. O. Villar Conformational Study of Met-Enkephalin in Its Zwitterionic Form . . . . . . . . 263 R. S. Judson and M. E. Colvin and J. C. Meza and A. Huffer and D. Gutierrez Do Intelligent Configuration Search Techniques Outperform Random Search for Large Molecules? . . . . . . . . . . . . 277 T. Solmajer and E. L. Mehler Modeling Solvent Effects in Molecular Dynamics Simulations of Proteins . . . . 291 J. Leszczynski and R. H. Sullivan Biuret and Its Sulfur Analogs: Structures and Energies . . . . . . . . 301
Tao Yuanqi and Duan Wengui An Ab Initio Study of Tautomerism Between Formhydroxamic Acid and Formhydroximic Acid . . . . . . . . . . 319 K. Jayasuriya Substituents Effects in Phospha Alkynes: A Computational Investigation . . . . . 327 P. Karafiloglou and E. Sanchez Marcos Investigating the Possibility of Simultaneously Finding an Electron-Hole and an Electron-Pair in a Molecule: Delocalization Competition of Ionic vs. Covalent Character, and Related Effects in Push-Pull Ethylenes . . . . . . . . . 337 R. Kakkar and V. Walia Theoretical Study of the Thermal Unimolecular Rearrangement of Fluoroethylidenes . . . . . . . . . . . 363 M. M. Hamed and R. H. Abu-Eittah and Z. Mobark and M. M. Abdou A Molecular Orbital Treatment of the Electronic Spectra of Some Tryptamines 379 V. Kruglevsky Electronic Hamiltonian of Diatomic Molecules in the Basis of Coupled Momenta Eigenfunctions . . . . . . . . . 393 Herbert H. H. Homeier and E. Joachim Weniger and E. Otto Steinborn Simplified Derivation of a One-Range Addition Theorem of the Yukawa Potential 405--411
Anonymous Dewar, Michael J. S. . . . . . . . . . . 419 P. Löwdin and M. C. Zerner Introduction to the Paper Symposium on Semiempirical Methods in Quantum Chemistry and Solid-State Theory . . . . 421 M. J. S. Dewar The Semiempirical Approach to Chemistry 427 Z. Havlas and S. Nick and H. Bock \sc MNDO Calculations as a Valuable Tool for Structure Evaluation of Contact Ion Pairs . . . . . . . . . . . . . . . . . 449--467 H. S. Rzepa and W. A. Wylie Transition-State Structures for the Reaction Between Styrene and $t$-Butyl Cyanoketine: Theoretical Evidence for Antarafacial Characteristics in a $\pi^2 + \pi^2$ Thermal Cycloaddition . . . . . 469--476 A. Hagfeldt and H. Siegbahn and S.-E. Lindquist and S. Lunell Semiempirical Calculations of ${\rm TiO}_2$ (Rutile) Clusters . . . . . . . 477--495 K. Jug and M. Krack Consistent Parametrization of Semiempirical \sc MO Methods . . . . . . 517--531 T. J. Godin and J. P. LaFemina Comparison of \sc MNDO to Tight-Binding, Total Energy Methods for Surface Atomic Structure Determination: Aluminum Phosphide $(110)$ . . . . . . . . . . . 533--542 C. G. Wall and E. F. Healy and M. A. Fox Peptide Conformational Analysis Using the TRIPOS Force Field . . . . . . . . . 543 C. S. Wu and L. J. Myers and S. D. Worley A Semiempirical \sc SCF MO Study of the Interaction of Odorant Molecules with a Biological Substrate . . . . . . . . . . 549--563 M. J. Filatov and I. L. Zilberberg and G. M. Zhidomirov \sc NDDO/MC: A New Semiempirical \sc SCF MO Method for Transition Metal Complexes 565--585 G. P. Ford and B. Wang Prototropic Changes in Cationic Base-Pair Adducts. I Guanine Protonation 587 G. P. Ford and B. Wang Prototropic Changes in Cationic Base-Pair Adducts. II. Guanine Methylation . . . . . . . . . . . . . . 605 F. Bockisch and D. Liotard and J.-C. Rayez and B. Duguay Simulated Annealing to Locate Various Stationary Points in Semiempirical Methods . . . . . . . . . . . . . . . . 619 A. W. Kanzler and K. F. Freed and M. G. Sheppard Spin-Independent Three-Body Effective Valence-Shell Operators: Application to Molecular Oxygen . . . . . . . . . . . . 643
M. C. Shivaglal and S. Singh Effect of Hydrogen Bonding and Cooperativity on Stretching Force Constants of Formamide . . . . . . . . . 679 L. P. Davis and L. W. Burggraf and M. S. Gordon Novel Pentacoordinated Bridged Silicon Anions . . . . . . . . . . . . . . . . . 691 O. N. Ventura and M. L. Cubas A Semiempirical Study of the Reaction of the Hemimercaptal of Methylglyoxal and Glutathione at the Active Center of Glyoxalase I . . . . . . . . . . . . . . 699 D. A. Liotard Algorithmic Tools in the Study of Semiempirical Potential Surfaces . . . . 723 J. D. Da Motta Neto and M. C. Zerner and R. Bicca De Alencastro On the Implications of the Structure of 3prime-Azido-3prime-deoxythymidine and Related Compounds to Antiviral Activity 743 A. B. Pierini and G. L. Borosky and M. T. Baumgartner An am1 Study of the Coupling Reaction of Radicals with the Acetone Enolate Ion and Some Related Nucleophiles . . . . . 759 Y.-L. Lu and S.-L. Lee Semiempirical Calculations of Molecular Polarizabilities and Hyperpolarizabilities of Polycyclic Aromatic Compounds . . . . . . . . . . . 773 P. M. Lahti A Semiempirical Investigation of Interelectronic Exchange Coupling in Bisected Poly(1,4-phenylene) Polycation Model Systems . . . . . . . . . . . . . 785 N. Bodor and L. Prokai Intermediates of the Borane Reduction of Some Imidazolidines: An am1 Study . . . 795 W. Thiel and A. A. Voityuk Extension of MNDO to $d$ Orbitals: Parameters and Results for the Halogens 807 S. Roszak and J. Lipinski The Modified All-Valence INDO Method with the Inclusion of Spin-Orbit Coupling . . . . . . . . . . . . . . . . 831 M. Braga and S. Larsson Calculation of the Long-Range Coupling Between Electrons in Lone Pairs and Double Bonds Using Semiempirical and Ab Initio Methods . . . . . . . . . . . . . 839 V. Jahns and S. Kostlmeier and M. Kotzian and N. Rosch and P. L. Watson On the Agostic Interaction in Lanthanide Phenylene Complexes: An INDO Study of [(Cp$^*$over$_2$M)$_2$C$_6$H$_4$](M = Sc, Lu) Employing an Energy-Partitioning Analysis . . . . . . . . . . . . . . . . 853 J. J. Dannenberg and E. M. Evleth A Critical Examination of H-Bonding Interactions Calculated Using the am1 Molecular Orbital Method . . . . . . . . 869 M. Sola and M. Balcells and M. Duran and A. Lledos and J. Bertran Valence-Bond Calculations on ZnO and HgO Using Integrals Computed through the Semiempirical am1 Method . . . . . . . . 887 V. V. Vasilyev and A. A. Bliznyuk and A. A. Voityuk A Combined Quantum Chemical/Molecular Mechanical Study of Hydrogen-Bonded Systems . . . . . . . . . . . . . . . . 897
A. Yu. Sadykova and A. S. Saykaeva and A. V. Kostochko and A. N. Glebov and V. G. Moozyukov Magnetic Susceptibility of Some Derivatives of Cellulose and Their Mixtures: Theory and Experiment . . . . 935 S. Yamamoto and M.-A. Ozaki Broken Symmetry Solutions of the Two-Dimensional Extended Hubbard Model and Their Instability Conditions . . . . 949 A. J. Thakkar and T. Koga and H. Matsuyama and E. F. Archibong Constrained Self-Consistent-Field Wave Functions with Improved Long-Range Behavior . . . . . . . . . . . . . . . . 985 P. F. Zou A Regional Embedding Method . . . . . . 997 T. L. Chen and J. Ji and S. X. Xiao and T. X. Cai and G. S. Yan The Electronic Structure of Keggin Anion $({\rm PW}_{12}{\rm O}_{40})^{3-}$ and Catalytic Properties . . . . . . . . . . 1015 J. Korchowiec and R. F. Nalewajski Group Electronegativity and Fukui Function Studies of the Substituent Effects in Aromatic and Inorganic Systems . . . . . . . . . . . . . . . . 1027 J. Samuel and K. D. Sen Static Polarizabilities for the Ne-Isoelectronic Series Using Harbola--Sahni Potential . . . . . . . . 1041 B. J. Mogensen and S. Rettrup Average Virtual Orbitals in Configuration Interaction Studies with Application to the Low-Lying Singlet States of the Carbon Monoxide and Acetone Molecules . . . . . . . . . . . 1045 M. Hargittai and I. Hargittai Experimental and Computed Bond Lengths: The Importance of Their Differences . . 1057 Poul Jòrgensen Book Review: \booktitleReview of algebraic and diagrammatic methods in many-fermion theory. By Frank E. Harris, Hendrik J. Monkhorst, and David L. Freeman, Oxford University Press, Inc., New York, 1992 . . . . . . . . . . . . . 1069--1069
P.-O. Löwdin Editorial . . . . . . . . . . . . . . . 1 Y. Li and X. Dong and S. Pan Computation of Auxiliary Functions in STO Molecular Integrals up to Arbitrary Accuracy. I. Evaluation of Incomplete Gamma Function E$_n$(X) by Forward Recursion . . . . . . . . . . . . . . . 3 D. Habibollahzadeh and J. S. Murray and M. E. Grice and P. Politzer X-NO$_2$ Rotational Energy Barriers: Local Density Functional Calculations 15 H. W. Jones Benchmark values for two-center Coulomb integrals over Slater-type orbitals . . 21--30 H. Sellers The C$^2$-DIIS Convergence Acceleration Algorithm . . . . . . . . . . . . . . . 31 A. T. Lino and N. Meskini and H. W. L. Alves and K. Kunc TO$(\Gamma)$ Phonons in GaAs Under Uniaxial Strain . . . . . . . . . . . . 43--49 Z.-L. Cai and Y.-F. Wang and H.-M. Xiao An Initio Study of Low-Lying Electronic States of the FNO$_2$ Molecule . . . . . 51 B. Hartke and D. A. Gibson and E. A. Carter Multiple Time Scale Hartree--Fock Molecular Dynamics . . . . . . . . . . . 59 A. V. Titov Variational Principle for Transition Matrix . . . . . . . . . . . . . . . . . 71 Kleindienst, H. and A. Luchow Hylleraas-CI with Linked Correlation Terms . . . . . . . . . . . . . . . . . 87 H. Shinoda and M. Sayama and M. A. Mori and H. Kozuka AM1 Calculation of Hydration to Aldehyde Group in Nitro-Substituted Benzaldehydes 97 D. Brzeska and S. Olszewski Closure Property for Free Electrons . . 105
D. Schuch On the Applicability of a Nonlinear Schrödinger Equation to the Determination of Rate Constants in Kramers' Theory of Chemical Reactions . . . . . . . . . . . 235 A. K. Chandra and K. Bhattacharyya Perturbation Expansions, Symanzik Scaling, and Padé-Type Approximants: The Anharmonic Oscillator Problem . . . . . 251 J. E. Harriman and M. E. Casida Husimi Representation for Stationary States . . . . . . . . . . . . . . . . . 263 Z.-L. Cai The MRSDCI Studies of Four Low-Lying Electronic States of the BF$_2$ Radical 295 G. G. Hall and S. Arimoto Eigenvalue Distributions and Asymptotic Lines of the Energy in Alternant Hydrocarbons . . . . . . . . . . . . . . 303 Anonymous Guidelines for Preparing an Electronic Manuscript . . . . . . . . . . . . . . . 329
M. D. Glossman and A. Rubio and L. C. Balbas and J. A. Alonso and Ll Serra Nonclonal Approximation to the Exchange and Kinetic Energy Functionals: Application to Metallic Clusters . . . . 333 D. M. Bishop and J. Pipin Dipole, Quadrupole, Octupole, and Dipole-Octupole Polarizabilities at Real and Imaginary Frequencies for H, He, and H$_2$ and the Dispersion-Energy Coefficients for Interactions Between Them . . . . . . . . . . . . . . . . . . 349 B. N. Plakhutin and A. V. Arbuznikov and A. B. Trofimov Coupling Coefficients for Systems with Two Open Electronic Shells: Transition Metal Ions with p$^M$d$^N$ Configuration 363 C. Deng and R. Zhang and D. Feng Solution of Atomic and Molecular Schrödinger Equation Described by Hyperspherical Coordinates . . . . . . . 385 K. Yoshizawa and A. Ito and K. Tanaka and T. Yamabe Unrestricted Hartee--Fock Method for Infinite Systems with Antiferromagnetic Array: Analysis of Antiferromagnetic State of trans-Polyacetylene . . . . . . 391 J. F. Stanton Applied Many-Body Methods in Spectroscopy and Electronic Structure. Edited by D. Mukherjee . . . . . . . . . 401 L. Eriksson Theoretical and Computational Models for Organic Chemistry Edited by S. J. Formosinho, I. G. Csizmadia, and L. G. Arnaut . . . . . . . . . . . . . . . . . 403 Anonymous Guidelines for Preparing an Electronic Manuscript . . . . . . . . . . . . . . . 405
R. Moszynski and B. Jeziorski and K. Szalewicz Mòller--Plesset Expansion of the Dispersion Energy in the Ring Approximation . . . . . . . . . . . . . 409 J. Andrés and V. Moliner and J. Krechl and E. Silla A Theoretical Study of the Effect of Basis Sets on Stationary Structures for the Addition of Carbon Dioxide to Methylamine: A Relation Among Geometries, Energy Status, and Electronic Structures . . . . . . . . . 433 A. Luchow and H. Kleindienst Atomic Integrals Containing $r^\lambda_23r^\mu_13r^\nu_12$ with $\lambda, \mu, \nu > -2$ . . . . . . . . 445 J. Ischtwan and S. D. Peyerimhoff General Algebraic Expressions of Totally Symmetric Potential Functions for AX$_n$ (n = 3,4) Molecules . . . . . . . . . . 471
J. André Enrico Clementi: Gradus ad Parnassum . . 507 E. Clementi and G. Corongiu and D. Estrin and E. Hollauer and O. G. Stradella Time Scales and Other Problems in Linking Simulations of Simple Chemical Systems to More Complex Ones . . . . . . 511 H. H. H. Homeier Some Applications of Nonlinear Convergence Accelerators . . . . . . . . 545--562 J. R. Flores and P. Redondo Accurate Second-Order Correlation Energies for Mg and Ar . . . . . . . . . 563 J. Avery and F. Antonsen and I. Shim 4-Currents in Relativistic Quantum Chemistry . . . . . . . . . . . . . . . 573 R. Broer On the Use of Corresponding Orbitals for the Construction of Mutually Orthogonal Orbital Sets . . . . . . . . . . . . . . 587 K. Anderson and B. O. Roos Multiconfigurational Second-Order Perturbation Theory: A Test of Geometries and Binding Energies . . . . 591 L. De Windt and M. Defranceschi and J. Delhalle Variation-Iteration Method in Momentum Space: Determination of Hartree--Fock Atomic Orbitals . . . . . . . . . . . . 609 P. Fischer and M. Defranceschi Looking at Atomic Orbitals through Fourier and Wavelet Transforms . . . . . 619 Th. Laloyaux and J.-P. Vigneron and Ph. Lambin and I. Derycke and A. A. Lucas Resolution of Schrödinger's Equation for a Scattering Problem by a Finite-Element Method . . . . . . . . . . . . . . . . . 637 P. Fluekiger and J. Weber and R. Chiarelli and A. Rassat and Y. Ellinger Chirality and Spin Density: Ab Initio and Density Functional Approaches . . . 649 S. Vogel and J. Hutter and T. H. Fischer and H. P. Luthi Direct SCF Structure Optimization of Large Molecules on Networks of Workstations . . . . . . . . . . . . . . 665 S. Vogel and T. H. Fischer and J. Hutter and H. P. Luthi Third-Order Methods for Molecular Geometry Optimizations . . . . . . . . . 679 M. Kasha and D. Parthenopoulos and B. Dellinger Challenges to Computational Quantum Chemistry from Contemporary Advances in Polyatomic Molecular Electronic Spectroscopy . . . . . . . . . . . . . . 689 M. C. Bacchus-Montabonel and K. Amezian Theoretical Treatment of Electron Capture Processes for Closed- and Open-Shell Systems . . . . . . . . . . . 709 D. H. Mosley and B. T. Pickup Electron Attachment to Homonuclear Diatomic Molecules . . . . . . . . . . . 719 D. Mathieu and M. Defranceschi and J. Delhalle Ab Initio Study of the Influence of Aggregation on the Infrared Spectrum of Acetonitrile . . . . . . . . . . . . . . 735 K. Hermansson Redshifts and Blueshifts of OH Vibrations . . . . . . . . . . . . . . . 747
B. Champagne and D. H. Mosley and J. G. Fripiat and J. M. André Ab Initio Determination of Polarizabilities per Subunit in Polymeric Systems Using the Polarization Propagator: Application to Model Hydrogen Chains . . . . . . . . . . . . 1 J. O. Morley Nonlinear Optical Properties of Organic Molecules. XII. Calculations of the Hyperpolarizabilities of Donor-Acceptor Polyynes . . . . . . . . . . . . . . . . 19 F. Hedman and A. Laaksonen Data Parallel Large-Scale Molecular Dynamics for Liquids . . . . . . . . . . 27 M. Mareschal and E. Kestemont and M. M. Mansour The Molecular Simulation Approach to Complex Hydrodynamics . . . . . . . . . 39 J. V. Acrivos and O. Stradella SCF Wave Functions for (CuO$_2$)$_n$ Lamella in Crystal Field of TprimesbondNd$_2$CuO$_4$ . . . . . . . . 55 A. Peeters and C. Van Alsenoy and A. T. H. Lenstra and H. J. Geise Ab Initio Studies of Crystal Field Effects. VII. Structure of 2,3-Diketopiperazine Using a 13-Molecule Cluster, a Calculation Involving 1092 Basis Functions . . . . . . . . . . . . 73 J. Hutter and H. P. Luthi The Structure of $n$-Fold Negatively Charged C$_{60}$ $(n = 1,2,\ldots{},6)$ 81 C. Bureau and M. Defranceschi and J. Delhalle Cluster-Size Convergence of Some Physical Parameters of Bare (Ni$_n$) and CH$_3$-Chemisorbed (CH$_3$-Ni$_n$) Nickel (111) Clusters: An Ab Initio Study . . . . . . . . . . . . . . . . . 87 Ph. Lambin and P. Senet Ewald Summation of Multipolar Interactions at an Arbitrary Order on a Two-Dimensional Lattice . . . . . . . . 101--107 I. Panas On the Solid State of Hydrogen Fluoride: A Self-Consistent Crystal Field Study 109 M. N. Glukhovtsev and P. Von Rague Schleyer The N$_4$ Molecule Has an Open-Chain Triplet C$_2$h Structure . . . . . . . . 119 G. Dive and D. Dehareng Polarization Correction of the Electrostatic Potential for Aromatic Compounds: Study of the Nucleophilic Attack . . . . . . . . . . . . . . . . . 127 A. Korkin and M. Glukhovtsev and P. Von Rague Schleyer Polysila Analogs of Aromatic Hydrocarbon Ions: Structures and Energies of Si$_3$H$_3$$^+$, Si$_4$H$_4$$^{2+}$, and Si$_5$H$_5$$^-$ . . . . . . . . . . . . 137--144 I. Shim and K. A. Gingerich Electronic States and Nature of Bonding in the Molecule YN by All-Electron Ab Initio CASSCF Calculations . . . . . . . 145 K. Mandix and A. Colding and K. Elming and L. Sunesen and L. Shim Ab Initio Investigation of Phloroglucinol . . . . . . . . . . . . . 159 M. Fontaine and J. Delhalle and M. Defranceschi and G. Lecayon and J. Boissel Preliminary Theoretical Study of Perfluorodimethyl Ether and Its Protonated Form . . . . . . . . . . . . 171 A. G. Michel and Y. Trudel and C. Dion Ab Initio Study of the Electronic Properties of Potential Antagonists of the Glycine Receptor: 1. Transition State of the 2-Pyridone H$_2$O\slash 2-Hydroxypyridine . H$_2$O Tautomeric Equilibrium . . . . . . . . . . . . . . 183 T. G. Gantchev and F. Beaudry and J. E. Van Lierg and A. G. Michel Semi-empirical Molecular Orbital Studies of Porphine and Phthalocyanine Derivatives, to Simulate Their Intermolecular Interactions . . . . . . 191 C. Culot and M. Dory and F. Durant and D. P. Vercauteren Theoretical Evaluation of Atomic Charges to be Integrated into Conformational Analyses of Neutral Lipids . . . . . . . 211
A. Arnau and E. Silla and I. Tunon Ab Initio Rotational Constants of Interstellar Species: Cyanoacetylene Hydrogenated Derivatives . . . . . . . . 231 J. Kong and J.-M. Yan The Effects of Atomic Multipole Moments Obtained by the Potential-Derived Method on Hydrogen Bonding . . . . . . . . . . 239 P. Palting Harmonic Oscillator Tensors. II. Angular Momentum Expressions of Matrix Elements of Vibrational Operators . . . . . . . . 257 J. B. Lagowski and G. J. Vancso Polystyrene Models. III. Modeling Backbone/Side-Group Interactions by an Ab Initio Study of 2,4-Diphenylpentane 271 S. N. Datta and N. V. Prabhu Transport of Excitation Energy in a Doped Molecular Aggregate III. Numerical Investigation of Exciton Hopping with Various Exciton-Depleting Processes . . 295 H. Taseli Accurate Computation of the Energy Spectrum for Potentials with Multiminima 319
E. J. Brändas Resonances and Microscopic Irreversibility: An Introduction . . . . 339 U. Peskin and N. Moiseyev The Complex Coordinate Scattering Theory and Its Application to the Study of the Surface Asymmetry Effect in Helium Diffraction from Copper . . . . . . . . 343 A. Saenz and W. Weyrich and P. Froelich A Configuration-Interaction-Oriented Implementation of the Complex Coordinate Method . . . . . . . . . . . . . . . . . 365 N. Andersson A Multiple-Transient-Point WKB Investigation of Complex Energy Resonances . . . . . . . . . . . . . . . 375 H. Siedentop First-Order Corrections to Sums of Zeroth and First Power of Absolute Values of Negative Eigenvalues of Schrödinger Operators with Potentials with Coulomb Singularity in the Semiclassical Limit . . . . . . . . . . 383 J. Kumicak and E. Brändas Complex Scaling and Lyapunov Converters 391 P. B. Kurasov and N. Elander and B. Pavlov Resonances and Irreversibility for Schrödinger Evolution . . . . . . . . . . 401 P. B. Kurasov and N. Elander Complex Scaling and Self-Adjoint Dilations . . . . . . . . . . . . . . . 415 E. J. Brändas and I. E. Antoniou On the Positivity Condition in the Nonunitary Transformation Theory of Irreversibility . . . . . . . . . . . . 419 I. Antoniou and S. Tasaki Generalized Spectral Decompositions of Mixing Dynamical Systems . . . . . . . . 425 P. Banacky and M. Svrcek Dissipative and Coherent Dynamics Induced by a Nonadiabatic Electron-Phonon Coupling: Aspects of Superconductivity . . . . . . . . . . . 475 C. Chatzidimitriou-Dreismann Protonic Delocalization and Quantum Correlations in the H-Bond Dynamics of G--C and $\kappa-\pi$ DNA Base Pairs . . 483 E. J. Brändas Some Comments on H-Bond Dynamics in DNA Base Pairs . . . . . . . . . . . . . . . 499 P.-O. Löwdin On Some Properties of General Linear Operators . . . . . . . . . . . . . . . 505
M. Martin and L. Sandoval and J. F. Rivas-Silva and A. Palma Amplitude Squared Squeezed States in the Fock--Bargmann Space . . . . . . . . . . 515 A. K. Mukherjee and D. K. Das Graph Factorization: A New Mode of Application of Vertex-Alternation Scheme 519 F. E. Penotti The Optimized-Basis-Set Multiconfiguration Spin-Coupled Method for the Ab Initio Calculation of Atomic and Molecular Electronic Wave Functions 535 V. O. Cheranovskii Electron Structure of a High-Spin Hydrocarbon Polyallyl: Hubbard Approximation with a Strong Electron Repulsion . . . . . . . . . . . . . . . 577 R. C. Morrison The Non-$N$-Representability of the Colle--Salvetti Second-Order Reduced Density Matrix . . . . . . . . . . . . . 583
P. Cassam-Chenai and G. S. Chandler Spin-Unrestricted Calculations in Quantum Chemistry . . . . . . . . . . . 593 E. Ley-Koo and S. Mateos-Cortes The Hydrogen Atom in a Semi-Infinite Space Limited by a Hyperboloidal Boundary . . . . . . . . . . . . . . . . 609 J. Sadlej and W. D. Edwards A Study of the Weak Interactions in SCO/He and SCO/N$_2$ Systems . . . . . . 623 D. Bonchev and L. B. Kier and O. Mekenyan Self-Returning Walks and Fractional Electronic Charges of Atoms in Molecules 635 A. Melo and J. A. N. F. Gomes Theoretical Study of Ionization Potentials in Monosubstituted Benzenes 651 P. Kumar The Theory of Critical Phenomena: An Introduction to the Renormalization Group. by J. J. Binney, N. J. Dowrickm, A. J. Fisher, and M. E. J. Newman . . . 671
C. C. Tai and S. R. Vatsya and H. O. Pritchard Related Upper and Lower Bounds to Atomic Binding Energies . . . . . . . . . . . . 675 T. Koga and Y. Kasai and A. J. Thakkar Accurate Algebraic Densities and Intracules for Heliumlike Ions . . . . . 689 R. R. Monaco and M. Zhao Computational Studies of Peripheral Ring Twisting in Meso-$N$-Methyl Pyridyl-Substituted Porphyrins . . . . . 701 D. Dehareng and G. Dive and J. M. Ghuysen Analytical Calculation of the Electrostatic Interaction Energy within the CNDO Framework . . . . . . . . . . . 711 A. K. Theophilou and N. H. March Optimally Convergent Determinantal Expansion of Many-Electron Wave Functions . . . . . . . . . . . . . . . 735 P. Kumar \em Quantum Field Theory and Critical Phenomena, by J. Zinn-Justin . . . . . . 745 H. J. Monkhorst \em Chemical Graph Theory: Reactivity and Kinetics, Vol. 2, Edited by D. Bonchev and D. H. Rouvray . . . . . . . 747
P.-O. Löwdin Editorial . . . . . . . . . . . . . . . 1 M. Nooijen and J. G. Snijders Diagrammatic Analysis and Application of the Coupled Cluster Response Approach to Ground-State Expectation Values . . . . 3 J. W. Boughton and P. Pulay The Tautomers of Uracil: A Local Correlation Treatment . . . . . . . . . 49 T. Shinoda and N. Shima and M. Tsukada Electronic Structure of DNA Dimer-Units, d(AA) $\cdots$ d(TT), d(TA)$_2$, d(AT)$_2$, in A and B Conformations by DV-X$\alpha$ Cluster Calculations . . . 59--84 J. M. Garcia De La Vega and B. Miguel Gaussian Expansions from STOs by the Distance Between Subspaces . . . . . . . 85 J.-L. Calais \em Density-Functional Theory of Atoms and Molecules, by R. G. Parr and W. Yang 101
M. R. Chacon and M. C. Zerner Perturbation-Variational Methods Revisited . . . . . . . . . . . . . . . 103 M. G. Vracko and M. Zaider A Study of Excited States in trans-Polyacetylene in the Hartree--Fock, Tamm--Dancoff, and Random-Phase Approximation . . . . . . . 119 D. M. Bishop and J. Pipin Dipole, Quadrupole, Octupole, and Dipole-Dipole-Quadrupole Polarizabilities and Second Hyperpolarizabilities at Real and Imaginary Frequencies for Helium in the 2$^3$ State. Dispersion-Energy Coefficients for Interactions Between He(2$^3$S) and H(1$^2$S), He(1$^1$S), He(2$^3$S), or H$_2$(X$^1\Sigma^+_g$) 129 A. Fortunelli and O. Salvetti A Numerical Integration Scheme for the Evaluation of Correlation Energy Functionals . . . . . . . . . . . . . . 135 K. Pecul Decomposition and Interpretation of the SCF Interaction and Deformation Energies by the Modified Pauli Blockade Method 145 Y. Yu. Dmitriev and A. O. Mitrushenkov and M. P. Fulscher and B. O. Roos A Mutually Consistent Procedure for Excitation Energies and Transition Densities Based on the Extended Brillouin's Theorem . . . . . . . . . . 155 K. Hermansson Erratum: Redshifts and Blueshifts of OH Vibrations . . . . . . . . . . . . . . . 175
I. Sebasdiyar and K. Iyakutti and M. Mahendran Effect of Positive Background on the Ground-State Energy of a Wigner Lattice 177 C. Kadolkar and C. R. Sarma and D. K. Ghosh A Scheme for Representation Matrices of a Permutation Group Using Spin-Paired Functions . . . . . . . . . . . . . . . 185 R. Martin Parrondo and P. Karafiloglou and E. Sanchez Marcos Examination of the Hund Rule in Closed-Shell Systems: Investigation of Spin Correlation Effects . . . . . . . . 191 S. Adhikari and S. P. Bhattacharyya and D. M. Bhattacharyya Decay Dynamics of a Metastable State in a Time-Varying Electric Field: A Three-Level Prototypical System . . . . 213 R. Montagnani and O. Salvetti Computation of Many-Center Exchange Integrals over Slater Orbitals up to 4d by Means of Optimized Gaussian Expansions . . . . . . . . . . . . . . . 225 C. Aleman and J. J. Perez Helical Region of the Potential Energy Surface of alpha-Aminoisobutyric Acid: A Theoretical Study . . . . . . . . . . . 231 A. Strich \em Quanta: a Handbook of Concepts, Second Edition, by P. W. Atkins . . . . 239
J. Katriel Products of Class-Sums of the Symmetric Group: Generalizing the Recurrence Relations . . . . . . . . . . . . . . . 243 P. Piecuch MAPLE Symbolic Computation of the Long-Range Many-Body Intermolecular Potentials: Three-Body Induction Forces Between Two Atoms and a Linear Molecule 261--305 J. Mestres and M. Duran Intrinsic Reaction Coordinate of Perturbed Potential Energy Surfaces: Construction of Perturbed Energy Profiles . . . . . . . . . . . . . . . . 307 J. Planelles and C. M. Zicovich-Wilson A Simple Proof for the Formula to Get Symmetrized Powers of Group Representations . . . . . . . . . . . . 319
K. Tanaka and A. Takata and M. Okada and T. Yamabe Electronic-Phase of the Hartree--Fock Solution of the Infinite One-Dimensional System: Structural Change in an Arbitrarily Doped Polyacetylene Chain 325 F. A. Giaturco and E. Buonomo and E. Semprini and F. Stefani and A. Palma Ab Initio Potential Energy Function for the Dynamics of the Fluoronium Ion . . . 335 F. A. Gianturco and E. Buonomo and S. Serna Selective Dynamic Energy Transfers in Proton Collisions with Hydrogen Fluoride 375 X. Wang and Z. Peng Binding Regions in Polyatomic Molecules 393
M. A. Nunez and G. B. Izquierdo Accurate Computation of Eigenfunctions for Schrödinger Operators in One Dimension . . . . . . . . . . . . . . . 405 G. A. Aucar and J. Oddershede Relativistic Theory for Indirect Nuclear Spin-Spin Couplings within the Polarization Propagator Approach . . . . 425 A. K. Chandra and V. S. Rao Temperature Dependence of Hydrogen Transfer Reactions Via Tunneling at Low Temperatures . . . . . . . . . . . . . . 437 K. Maekawa and A. Imamura Electronic Structures around the Local Defects in All-trans-Polyacetylene: An Analysis by the Cluster-Series Model . . 449 János G. Ángyán Rayleigh--Schrödinger Perturbation Theory for Nonlinear Schrödinger Equations with Linear Perturbation . . . . . . . . . . 469
N. M. Cann and R. J. Boyd and A. J. Thakkar Electron Correlation Effects in the Rydberg-like 3$^3$D and 3$^1$D States of Helium-like Ions . . . . . . . . . . . . 1 M. Nooijen and J. G. Snijders Coupled Cluster Green's Function Method: Working Equations and Applications . . . 15 M. Li Electronic Structures of High-T$_c$ Superconductors LnBa$_2$Cu$_3$O$_7$ (Ln=Pr, Nd, Gd, Dy) . . . . . . . . . . 49 K. Jankowski and P. Malinowski Multiple Solutions of the Valence-Universal Coupled-Cluster Equations for Be, B$^+$, and C$^{2+}$ 59
R. Brinck and J. S. Murray and P. Politzer Molecular Surface Electrostatic Potentials and Local Ionization Energies of Group V-VII Hydrides and Their Anions: Relationships for Aqueous and Gas-Phase Acidities . . . . . . . . . . 73 M. Sana and G. Leroy Early Stages of LiX, BeH$_2$X, and BH$_3$X Pyrolysis (X Stands for NH$_3$ or OH$_2$): A Theoretical Study of Weak Dative Complex Stability . . . . . . . . 89 E. S. Kryachko On the Car--Parrinello Computational Scheme: Rigouous Treatment . . . . . . . 109 J. Katriel and R. Pauncz Eigenvalues of Single-Cycle Class-Sums in the Symmetric Group II . . . . . . . 125 I. Laszlo Stable Electronic Energy Level in the Presence of Off-Diagonal Disorder . . . 135 J. R. Klauder Quantum Field Theory: A Modern Introduction. By Michio Kaku . . . . . . 147
J. Maranon Nonlinear Roothaan's Equations . . . . . 151 B. Jeziorski and R. Moszynski Explicitly Connected Expansion for the Average Value of an Observable in the Coupled-Cluster Theory . . . . . . . . . 161 L. Fritsche A First-Principles Approach to High-T$_c$ Superconductivity I. A Consistent One-Electron Theory of the $N$-Electron Problem . . . . . . . . . . 185 L. Fritsche A First-Principles Approach to High-T$_c$ Superconductivity II. The Superconducting Ground State . . . . . . 210 J. Simons Finding Transition States When Second-Order Jahn--Teller Instability Occurs . . . . . . . . . . . . . . . . . 211
A. C. Pavao and J. S. Craw and M. A. C. Nascimento Ground and First Excited States of Fractionally Charged Sodium Atoms . . . 219 P.-O. Löwdin Some Remarks on the Resemblance Theorems Associated with Various Orthonormalization Procedures . . . . . 225 C. G. Mohan and A. Kumar and P. C. Mishra Electric-Field Mapping of Some Anions and Cations of Adenine and Guanine . . . 233 H. Kleindienst and A. Luchow Multiplication Theorems for Orthogonal Polynomials . . . . . . . . . . . . . . 239 M.-D. Su Perturbation Theory to Determine the Stable Isomer of Triatomic Linear Molecules . . . . . . . . . . . . . . . 249 A. Fortunelli and O. Salvetti Recurrence Relations for the Evaluation of Electron Repulsion Integrals over Spherical Gaussian Functions . . . . . . 257 R. E. Siregar and M. O. Tjia The Low-Lying Excitation Energies of Polyenes Investigated with a Chain-Length-Dependent Screened Potential . . . . . . . . . . . . . . . 267
A. Goursot and F. Mele and N. Russo and D. R. Salahub and M. Toscano Geometrical, Spectroscopic, and Magnetic Properties of an Oxygen Atom Adsorbed on the Ni(100) Surface . . . . . . . . . . 277 C. Mei and K. E. Edgecombe and V. H. Smith, Jr. and A. Heilingbruner Topological Analysis of the Charge Density of Solids: bcc Sodiuum and Lithium . . . . . . . . . . . . . . . . 287 A. M. Koster and K. Jug Multipole Moment Analysis for Hydrides, Fluorides, and Lithium Compounds of First- and Second-Row Elements . . . . . 295 J. Rusho and J. Nichols and J. Simons Second-Order Jahn--Teller Instability and the Activation Energy for ${\rm Al}^+(^1S) + {\rm H}_2 \rightarrow {\rm AlH}^+(^2\Sigma^+) + {\rm H}$ . . . . . 309--317 W. Koch and M. Eckert-Maksic and Z. B. Maksic Fluorination Effect on the Structural Properties in Benzocyclobutenes and Benzocyclobutadienes . . . . . . . . . . 319 I. Kanev Electronic Structure and Hyperpolarizability of some Conjugated Molecules in Excited States . . . . . . 333
A. B. Pierini and J. S. Duca, Jr. Semiempirical Evaluation for Proton Affinities of Phosphorus Compounds . . . 343 J. K. Park and H. Sun Valence Electronic States of NH$^2$$^+$ and PH$^2$+ Dications . . . . . . . . . 355 P. L. Goodfriend and S. I. Tsonchev Molecular Calculations Using Space-Restricted Basis Functions . . . . 367 D. B. Cook and J. A. Sordo and T. L. Sordo Some Comments on the Counterpoise Correction for the Basis Set Superposition Error at the Correlated Level . . . . . . . . . . . . . . . . . 375
D. C. Fang and X.-Y. Fu Ab Initio Studies on the IRC and Rate Constant of the Reaction Between Acetylene and the Hydrogen Atom . . . . 3 R. Lopez and G. Ramirez Calculation of Two-Center Exchange Integrals with STOs Using Möbius Transformations . . . . . . . . . . . . 11 R. A. Firestone Least-Motion Stepwise [$2 + 2$] Ketene Cycloaddition Pathways Predict the More Hindered cis-Cycloadducts . . . . . . . 21 I. L. Cooper On the Relation Between the Kratzer Molecular Potential and a Set of Displaced Morse Oscillator Potentials 25 M. Strnad and R. Ponec Novel Approach to Molecular Similarity: Second-Order Similarity Indices from Geminal Expansion of Pair Densities . . 35 M. J. Ten Hoor Three Stages of Optimization and Simple Correlated Wave Functions . . . . . . . 45
E. I. Proynov and D. R. Salahub On the Applicability of the Screened-Coulomb Exchange Model in Kohn--Sham Density Functional Studies 67 H. Zhao and J. Li and S. Hu and J. Zhang Applications of the Molecular Orbital Graph Theory: A Topological Method to Calculate $\alpha_N$-K Based on $\alpha_{N}$ . . . . . . . . . . . . . . 81 I. Gutman and S.-L. Lee and Y.-L. Luo and Y.-N. Yeh Net Signs of Molecular Graphs: Dependence of Molecular Structure . . . 87 A. Hagfeldt and S. Lunell and H. O. G. Siegbahn Energy Levels of Small Titanium Oxide Clusters Obtained from SCF Calculations 97 R. M. Minyaev Reaction Path as a Gradient Line on a Potential Energy Surface . . . . . . . . 105
M. C. Zerner and P.-O. Löwdin Introduction to a Paper Symposium on ``The Role of Quantum Chemistry as a Foundation for the Principles of Chemistry'' . . . . . . . . . . . . . . 129 Anonymous Robert G. Parr . . . . . . . . . . . . . 131 Anonymous Biographical Information for Robert G. Parr . . . . . . . . . . . . . . . . . . 133 R. G. Parr Publication List . . . . . . . . . . . . 135 R. Pariser Bob Parr, Teacher, Collaborator, Friend: A Personal View . . . . . . . . . . . . 145 J. Wang and V. H. Smith, Jr. Electron-Pair Distributions and Chemical Bonding . . . . . . . . . . . . . . . . 147 J. Garza and J. Robles Local Hardness Revisited: Definition and the Spin-Polarized Kohn--Sham Formulation of Density Functional Theory 159 M. D. Glossman and L. C. Balbas and A. Rubio and J. A. Alonso Nonlocal Exchange and Kinetic Energy Density Functionals with Correct Asymptotic Behavior for Electronic Systems . . . . . . . . . . . . . . . . 171 C. Wulfman On the Space of Eigenvectors of Molecular Quantum Mechanics . . . . . . 185 K. Jug and M. Matuschewski Classification of Substituents by Sigma and Pi Electron Energy Separation . . . 197 D. S. Warren and B. M. Gimarc Maximum Hardness in P$_6$ Isomers . . . 207 M. Randi\'c and X. Guo Generalized Bond Orders . . . . . . . . 215 S. K. Ghosh Electronegativity, Hardness, and a Semiempirical Density Functional Theory of Chemical Binding . . . . . . . . . . 239 L. C. Allen Chemistry and Electronegativity . . . . 253 H. Nakatsuji and T. Nakao Theoretical Study on Metal NMR Chemical Shifts: Germanium Compounds . . . . . . 279 A. Soirat and M. Flocco and L. Massa Approximately $N$-Representable Density Functional Density Matrices . . . . . . 291 R. F. W. Bader Why Define Atoms in Real Space? . . . . 299 J. Kneisler and Z. Zhou Substituent Effects on Chemical Hardness 309 N. H. March Building Blocks for Electron Density in Free Molecules and in Condensed Matter Phases . . . . . . . . . . . . . . . . . 321
L.-M. Li and G.-Y. Hong Study of Improving the Accuracy of the Total Energy Calculated by the DV-Xalpha Method . . . . . . . . . . . . . . . . . 343 A. Nagy Spin Virial Theorem in the Density Functional Theory . . . . . . . . . . . 353 A. Mitra and J. F. Capitani A PM3 Study of the Critical Distance Factor in the Activation/Cyclization of Selected Neocarzinostatin Analogs . . . 363 S. M. Cybulski and D. M. Bishop Theory of Relaxed Density Matrices: Application to Second-Order Response Properties . . . . . . . . . . . . . . . 371 M. Eckert-Maksic and Z. B. Maksic and M. Klessinger Protonation of Fused Aromatic Systems: Ab Initio Study of Some Model Wheland Intermediates . . . . . . . . . . . . . 383 I. H. Shrivastava and S. R. Gadre Molecular Electrostatic Charge Models: A Topographical Approach . . . . . . . . . 397 S. S. Xantheas and K. Reudenberg Potential Energy Surfaces of Carbon Dioxide . . . . . . . . . . . . . . . . 409 G. Del Re and A. Peluso Chemical Effects and Surface Properties: The Nature of an Absorbed Complex . . . 429 L. J. Bartolotti and L. Ortiz and Q. Xie Quadrupole and Octupole Cauchy Moments of the Atoms Through Argon . . . . . . . 449 J. Cioslowski Electronic Structure of the Benzene-Tetracyanoethylene Complex: A Synthesis of Molecular Orbital and Density Functional Descriptions . . . . 463 J. Rychlewski On the Use of Explicitly Correlated Functions in Variational Computations for Small Molecules . . . . . . . . . . 477 P. Pendergast and J. M. Heck and E. F. Hayes A Comparative Basis-Set Study of NeH$^+$ Using Coupled-Cluster Techniques . . . . 495--509 C. Sosa and J. Andelm and C. Lee and J. F. Blake and B. L. Chenard Electronic Structure Calculations of 1,3-Dipolar Cycloadditions Using Density Functional and Hartree--Fock Methods . . 511 C. Lee and X. Long and I. Carpenter and S. Smithline and G. Fitzgerald Applications of Molecular Dynamics Simulations Coupled with Harris Functional Approximation to Argon . . . 527 M. Levy and J. P. Perdew Density Functionals for Exchange and Correlation Energies: Exact Conditions and Comparison of Approximations . . . . 539 P. Fuentealba A Correlation-Energy Functional from a Correlation-Factor Model . . . . . . . . 549
S. A. Perera and D. E. Bernholdt and R. J. Bartlett Localized Hartree Product Orbitals in Correlated Studies of Molecules . . . . 559 J. S. Murray and J. M. Seminario and P. Politzer Does Antiaromaticity Imply Net Destabilization? . . . . . . . . . . . . 575 A. B. Anderson Electron Density Distribution Functions and the ASED-Mo Theory . . . . . . . . . 581 S. M. Valone A Dimensionally Scaled Generalization of Constrained Search Energy Density Functionals . . . . . . . . . . . . . . 591 M. R. Chacon and M. C. Zerner An Efficient Method for Calculating Static Polarizabilities from a Correlated Wave Function . . . . . . . . 601 T. Zhu and W. Yang Structure of the Ammonia Dimer Studied Density Functional Theory . . . . . . . 613 A. Tachibana Wannier Analysis of the Cooper Pairing Force . . . . . . . . . . . . . . . . . 625 S.-L. Lee and C. Li Chemical Signed Graph Theory . . . . . . 639 R. C. Morrison Extended Koopmans' Theorem Ionization Potentials for Beryllium Atom Shake-Up Transitions . . . . . . . . . . . . . . 649 S. Kais and S. M. Sung and D. R. Herschbach Large-$Z$ and -$N$ Dependence of Atomic Energies from Renormalization of the Large-Dimension Limit . . . . . . . . . 657 R. F. Nalewajski Sensitivity Analysis of Charge Transfer Systems: In Situ Quantities, Intersecting State Model and Its Implications . . . . . . . . . . . . . . 675 P. K. Chattaraj and S. Nath Electronegativity Dynamics in a Chemical Reaction . . . . . . . . . . . . . . . . 705 Tadashi Arai Electron Correlations and Transport Effective Mass in Narrow-Band Systems and the Hubbard Model . . . . . . . . . 727 R. G. Parr Companions in the Search . . . . . . . . 739
K. Fakhreddine and H. Kobeissi A ``Canonical Functions'' Approach to the Eigenvalues of a System of Two Coupled Schrödinger Equations . . . . . . 773 Z.-L. Cai Ab Initio Study of the Low-Lying Electronic States of the CH$_2$NO$_2$ Radical . . . . . . . . . . . . . . . . 781 F. Calamante and R. C. Bochicchio and H. Grinberg Feynman Path Integral Representation for Many-Fermion Interacting Systems . . . . 789 H. Moustafa and S. El-Taher and M. M. Hamed and R. Hilal Equilibrium Geometry and Electronic of Benzylidene, Arylethylidene, and Heterocyclic Arylidene Malononitriles 805 L. F. Pacios and P. C. Gomez Optimized Triple-Zeta Gaussian Basis Sets for Use with Relativistic Effective Potentials . . . . . . . . . . . . . . . 817 H. Koch and R. Kobayashi and P. Jorgensen Brueckner Coupled Cluster Response Functions . . . . . . . . . . . . . . . 835 T. Shinoda and N. Shima and M. Tsukada Electronic Structure of DNA Dimer Units, d(AG)cdot d(CT),d(TG)cdot d(CA), d(AC)cdot d(GT), and d(TC)cdot d(GA), in A and B Conformations by DV-Xalpha Cluster Calculations . . . . . . . . . . 849 H. Monkhorst Long-Range Casimir Forces --- Theory and Recent Experiments on Atomic Systems. Edited by Frank S. Levin and David A. Micha . . . . . . . . . . . . . . . . . 877
D. Bonchev and A. T. Balaban and X. Liu and D. J. Klein Molecular Cyclicity and Centricity of Polycyclic Graphs. I Cyclicity Based on Resistance Distance or Reciprocal Distances . . . . . . . . . . . . . . . 1 A. Bouferguene and D. Rinaldi A New Single-Center Method to Compute Molecular Integrals of Quantum Chemistry in Slater-Type Orbital Basis of Functions . . . . . . . . . . . . . . . 21 R. Ponec and M. Strnad Population Analysis of Pair Densities: A Link Between Quantum Chemical and Classical Picture of Chemical Structure 43 W. Wu and Q. Zhang The Orthogonal and the Natural Representation for Symmetric Groups . . 55 M. A. Palafox Eclipsed and Staggered Conformations of $({\rm SiH}_3)_2F^+$: An Ab Initio Study 69--90
D.-C. Fang and X.-Y. Fu Ab Initio Studies on the Mechanism of the Cycloaddition Reaction Between Ketene and Allene . . . . . . . . . . . 93 J. D. Mancini and Y. Zhou and P. F. Meier Analytic Properties of Connected Moments Expansions . . . . . . . . . . . . . . . 101 H. Tokiwa and H. Ichikawa Origin of Steric Hindrance in Ethane . . 109 M. A. Nunez Numerical Computation of Bounded States for Schrödinger Operators . . . . . . . . 113 R. J. Cave and J. L. Johnson and M. A. Anderson Calculation of Electric Dipole Transition Moments Using Quasi-Degenerate Variational Perturbation Theory and Averaged Coupled-Pair Functional Theory . . . . . 135 T. L. Wetzel and R. Shorrosh and R. F. Borkman Ab Initio Study of the Inversion Barrier in NF$^+_3$ . . . . . . . . . . . . . . 151 H. F. Hameka and J. O. Jensen Theoretical Prediction of the Infrared and Raman Spectra of O-ethyl S-2-diisopropylaminoethylmethylphosphonothiolate 161
Q. S. Li and F. L. Gu and A. C. Tang Quantum Chemistry Study on B$_1$4, B$^{2-}_1$4, and B$_1$4H$^{2-}_1$4 . . . 173 O. L. Shcheka and N. V. Dobrodey and T. B. Emelina Quantum Chemical Study of Catalysts Based on Oxides of Transition Metals . . 181 L. Rincon Aromaticity in Metallacyclobutadienes from the Perspective of the Valence Bond Theory . . . . . . . . . . . . . . . . . 189 X.-Y. Wang Orbital Binding Effect in Molecular Orbital Theory . . . . . . . . . . . . . 197 M. D. Gould and J. Paldus and J. Cizek Quasi-Spin and the Pseudo-Orthogonal Group in the Hubbard Model . . . . . . . 207
L. Ming Band Structures of ${\rm A}_1$ Doped Superconductors ${\rm YBa}_2{\rm Cu}_{3-x}{\rm Al}_x{\rm O}_{7+\delta}$ 233 W. Duch and J. Meller On Multireference Superdirect Configuration Interaction in Third Order 243 P. Politzer and J. S. Murray and J. M. Seminario Antiaromaticity to 1,3,5,7-Cyclooctatetraene Structures . . 273 B. F. Minaev and S. Lunell and G. I. Kobzev Collision-Induced Intensity of the b$^1\Sigma^+_g-a^1\Delta_g$ Transition in Molecular Oxygen: Model Calculations for the Collision Complex ${\rm O}_2+{\rm H}_2$ . . . . . . . . . . . . 279 A. Bernotas and J. Kaniauskas Second Quantization and Coefficients of Fractional Parentage . . . . . . . . . . 293
S. P. A. Sauer and J. Oddershede Correlated Polarization Propagator Calculations of Static Polarizabilities 317 A. Pohl and H. Taylor and J.-L. Calais END (Electron Nuclear Dynamics) with the Hydrogen Molecule Used as a Model Problem . . . . . . . . . . . . . . . . 333 K. Jankowski and K. Kowalski and P. Jankowski Multiple Solutions of the Single-Reference Coupled-Cluster Equations. I. H$_4$ Model Revisited . . 353 D. J. Klein and M. Randi\'c and D. Babi\'c and N. Trinajsti\'c On Conjugated-Circuit Polynomials . . . 369--384
T. Backer and M. Klessinger and M. Eckert-Makosic and Z. B. Maksic The Relative Stability of the Tautomers of alpha-Hydroxytetronic Acid . . . . . 385 W. Bian and C. Deng Direct Solution of the Many-Body Schrödinger Equation in the Hyperspherical Formalism: Application of the HH-GLF Method to the Positronium Ion e + e --- e+ . . . . . . . . . . . . . . 395 R. Bianchi and D. Bressanini and P. Cremaschi and M. Mella and G. Morosi A Quantum Monte Carlo Simulation of the Two-Dimensional H$_2$ Molecule . . . . . 401 C. Lavin and C. Barrientos and I. Martin Relativistic Quantum Defect Calculations on the Copper Isoelectronic Sequence . . 411 C. Zicovich-Wilson and J. H. Planelles and W. Jaskólski Spatially Confined Simple Quantum Mechanical Systems . . . . . . . . . . . 429
G. Blanke and H. Kleindienst Nonadiabatic NO Expansions for the Ground State Wave Function of H$^+_2$ 3 G. L. Bendazzoli and S. Evangelisti and L. Gagliardi Full Configuration Interaction Study of the Ground State of Closed-Shell Cyclic PPP Polyenes . . . . . . . . . . . . . . 13 Y. Yamamoto and T. Noro and K. Ohno Ab Initio CI Calculation on Benzene with an Extended Basis Set . . . . . . . . . 27 M. Ekholm and Konschin A Theoretical Investigation of Some Novel Pilocarpine Prodrugs . . . . . . . 35 J. Chang and N. J. Brown Erratum: Quantumn Functional Sensitivity Analysis for the 3-D (J = O) H + H$_2$ 53
M. A. Nuñez Accurate Computation of Eigenfunctions for Screened Coulomb Potentials . . . . 57 S. K. Ghosh and B. M. Deb Improved Local Density Functional Approach for Atomic Systems . . . . . . 79 F. Aiga and K. Sasagane and R. Itoh Frequency-Dependent Hyperpolarizabilities in the Brueckner Coupled-Cluster Theory . . . . . . . . . 87 N. K. Ray and R. C. Rastogi Activation Hardness and Cycloadditions of Even Linear Polyenes . . . . . . . . 99 R. Tewari Protonation-Induced Conformational Flipping in Hypermodified Nucleic Acid Base N$^6$-($N$-glycylcarbonyl) Adenine 105
T. Schork and P. Fulde Calculating Excitations Energies with the Help of Cumulants . . . . . . . . . 113 J. J. Wlodarz Self-dual Phase-Space Representation of Quantum Mechanics and the Variational Principle . . . . . . . . . . . . . . . 123 J. F. Rivas-Silva The Helium Atom in Its Ground State Embedded in Strong Magnetic Fields . . . 135 M. A. Palafox and N. Iza and M. Gil Dimer Form of 1,3-Dimethyluracil Studied by the AM1 Semiempirical Method . . . . 141 A. J. Mulholland and W. G. Richards A Comparison of Semiempirical and Ab Initio Transition States for HF Elimination in Unimolecular Decompositions . . . . . . . . . . . . . 161 N. Tyutyulkov and F. Dietz and D. J. Klein and W. A. Seitz and T. G. Schmalz The Band Gap of Alternant 1D $\pi$-Electron Systems . . . . . . . . . 173
P. G. Mezey Semisimilarity of Molecular Bodies: Scaling-Nesting Similarity Measures . . 255 H. Kawabe and K. Nishikawa and S. Aono Path Integral Approach to Correlation Energy . . . . . . . . . . . . . . . . . 265
W. Bian and C. Deng Direct Solution of the Many-Body Schrödinger Equation in the Hyperspherical Formalism: Formulation of the CFHH-GLF Method . . . . . . . . . . 285
P. Dutta and S. P. Bhattacharyya On Exact Calculation of Response Properties of Oscillators in Static Electric Field: A Fourier Grid Hamiltonian Approach. I. One-Dimensional Systems . . . . . . . . . . . . . . . . 293 M. Jaszunski Linear Response Calculation of Potential Energy Curves of BH . . . . . . . . . . 307 P. Burk and I. Koppel Theoretical Study of Structure and Basicity of Some Alkali Metal Oxides, Hydroxides, and Amides . . . . . . . . . 313 H. Razafinjanahary and R. Rogemond and H. Chermette Incidence of the Muffin-Tin Approximation on the Electronic Structure of Large Clusters Calculated by the MS-LSD Method: The Typical Case of ${\rm C}_{60}$ . . . . . . . . . . . 319 K. Iyakutti and R. R. Palanichamy Electron Crystallization in Two Dimensions . . . . . . . . . . . . . . . 329 C. Santhosh and P. C. Mishra Electrostatic Potential and Electric Field Mapping of Some Sweeteners of the Suosan Series: A Search for the Structure-Activity Relationship . . . . 335
W. Bian and C. Deng Direct Solution of the Many-Body Schrödinger Equation in the Hyperspherical Formalism: Formulation of the CFHH-GLF Method . . . . . . . . . . 285
A. Bouferguene and M. Fares Some Convergence Aspects of the One-Center Expansion Methods . . . . . . 345 J. Cecilia and J. Galceran and J. Salvador and J. Puy Numerical Procedures in Electrochemical Simulation . . . . . . . . . . . . . . . 357 F. Colmenero and C. Valdemoro Self-Consistent Approximate Solution of the Second-Order Contracted Schrödinger Equation . . . . . . . . . . . . . . . . 369 V. E. Van Doren and P. E. Van Camp and G. Straub Self-Consistent Second-Order Screening in Many-Body Theory . . . . . . . . . . 389 J. M. Garcia de la Vega and B. Miguel Orbitals Expanded in Slater Functions with Single-Exponent by Shell and by Subshell . . . . . . . . . . . . . . . . 397 D. Janezic and B. Orel Improvement of Methods for Molecular Dynamics Intergration . . . . . . . . . 407 H. W. Jones Developments in Multicenter Molecular Integrals over STOs Using Expansions in Spherical Harmonics . . . . . . . . . . 417 J. Karwowski Statistical Theory of Spectra . . . . . 425 J. Konarski A New Model of a Molecule Based on the Soft Body . . . . . . . . . . . . . . . 439 W. Kutzelnigg Theory of the Expansion of Wave Functions in a Gaussian Basis . . . . . 447 R. Lefebvre and N. Moiseyev and V. Ryaboy Thermal Reaction Rates with a Two-Point Flux-Flux Correlation Function . . . . . 465 P.-O. Löwdin Some Current Problems in Theoretical Chemical Physics to be Solved . . . . . 473 V. Mas and J. Planelles and J. Karwowski and R. Rajadell Statistical Properties of Spin-Adapted Reduced Hamiltonians . . . . . . . . . . 487 D. A. Micha Temporal Rearrangement of Electronic Densities in Slow Atomic Collisions . . 499 M. Nagaoka and Y. Okuno and N. Yoshida and T. Yamabe A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism 519 C. A. Nicolaides and T. Mercouris and Y. Komninos and I. D. Petsalakis Many-Electron, Many-Photon Theory of Nonstationary States . . . . . . . . . . 529 J. Pipek and I. Varga Mathematical Characterization and Shape Analysis of Localized, Fractal, and Complex Distributions in Extended Systems . . . . . . . . . . . . . . . . 539 G. G. De Polavieja and F. Borondo and R. M. Benito Quantum Phase-Space Densities for a Quartic Oscillator . . . . . . . . . . . 555 K. Tkacz-Smiech and W. S. Ptak and A. Kolezynski and J. Mrugalski Functional Derivative E/p in Calculation of Chemical Potential for the Kohn--Sham Electronic System . . . . . . . . . . . 569
P. Alemany and J. J. Novoa and L. Bengtsson A Comparative Study on the Structure of M$_2$Se and M$_2$I0$^+$ (M = Ag, Au) Using Pseudopotentials and Full Ab Initio Methods . . . . . . . . . . . . . 1 J. L. Andres and J. Bertran and M. Duran and J. Marti Vibrational Stark Effect and Vibrational Static Electric Properties of N$_2$O . . 9 János G. Ángyán and Christophe Chipot A Comprehensive Approach to Molecular Charge Density Models: From Distributed Multipoles to Fitted Atomic Charges . . 17--37 D. Beljonne and Z. Shuai and J. L. Brédas Theoretical Evolution of the Third-Order Molecular Polarizabilities as a Function of Chain Length in Thiophene and Pyrrole Oligomers . . . . . . . . . . . . . . . 39 J. Broeckhove and W. Keutgens and L. Lathouwers and P. Van Leuven Application of the GCA to a Series of Curve Crossing Topologies . . . . . . . 49 M. Couty and B. Levy On the Determination of Effective One-Electron Hamiltonians to be Used for Studying Large Molecules . . . . . . . . 59 C. Daniel and M. C. Heitz and L. Lehr and T. Schroeder Dynamics of Photochemical Reactions: Simulation by Quantum Calculations for Transition Metal Hydrides . . . . . . . 71 C. Dehu and J. L. Brédas Theoretical Study of the Conjugation Length Effect on the Electronic and Second-Order Nonlinear Optical Properties of Amino-Nitro Diphenylacetylenes . . . . . . . . . . . 89 A. Fortunelli Ab Initio Calculations of Isotropic Hyperfine Coupling Constants in -Ketoenolyl Radicals . . . . . . . . . . 97 Z.-M. Hu and C.-G. Zhan MBOHO Calculations of C-H Stretching Frequencies in Hydrocarbons and Heterosubstituted Hydrocarbons . . . . . 109 A. Jenichen Ab Initio Calculations to the Reactions of HF and HCl with Si(OH)$_4$ and (HO)$_3$ SiOSi(OH)$_3$: Modeling of SiO$_2$ Etching Reactions . . . . . . . 117 E. Kapuy and F. Bogar and E. Tfirst Application of Many-Body Perturbation Theory in the Localized Representation for the All-trans Conjugated Polyenes 127 S. Lunell and C. Enkvist and M. Agback and S. Svensson Core Photoionization Satellites in Fullerene and Related Model Systems . . 135 M. Mezei Iso-Energy Cutoff for the Calculation of Interionic Potential of Mean Force in Water . . . . . . . . . . . . . . . . . 147 W. T. Raynes and J. Geertsen and J. Oddershede Nuclear Spin-Spin Coupling and Nuclear Motion . . . . . . . . . . . . . . . . . 153 A. Requena and M. Alacid and A. Bastida and J. Zuthiga A Vibrational Hamiltonian Model for Triatomic Molecules Based on the Kratzer and Poschl Teller Potentials . . . . . . 165 C. Rovira and P. Constans and M.-H. Whangbo and J. J. Novoa Theoretical Study of the Structure and Vibrational Spectra of the (H$_2$O)$_2$ HF and H$_2$O (HF)$_2$ Molecular Complexes . . . . . . . . . . . . . . . 177 O. Schwalm and J. Weber and B. Minder and A. Baiker Theoretical Investigation of the Enantioselective Hydrogenation of $\alpha$-Ketoesters over Pt/Alumina Modified with Cinchonidine . . . . . . . 191 A. Sutjianto and R. Pandey and J. M. Recio Structure and Stability of BN Microclusters: Ab Initio Calculations for (BN)$_n$, $(n = 2 - 4)$ . . . . . . 199 M. Urban and J. D. Watts and R. J. Bartlett On the Accuracy of Molecular Properties by Coupled-Cluster Methods for Some Difficult Examples: Oxygen Atom, Iron Atom, and Cyano Radical . . . . . . . . 211 L. Zuelicke and C. Zuhrt and X. Chapuisat and C. Saint-Espes Internal Dynamics of Simple Floppy Molecules . . . . . . . . . . . . . . . 227 N. H. March The Role of the Bond Midpoint Electron Density in Homonuclear Molecular Binding 247
Y. Aoki and S. Suhai and A. Imamura A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers . . . . . . . . . . . 267 J. Casanovas and A. Lorda and C. Sousa and F. Illas Character of the Electronic Ground State and of Charge-Transfer Excited States in Ionic Solids: An Ab Initio Cluster Model Approach . . . . . . . . . . . . . . . . 281 R. A. Evarestov and I. I. Tupitsin and V. A. Veryazov Quantum Chemical Calculation of Nickel and Copper Atomic Valencies in Crystalline Oxides . . . . . . . . . . . 295 A. Gadomski and J. Luczka Some Remarks Concerning Spherulitic Growth . . . . . . . . . . . . . . . . . 301 A. Imamura and Y. Aoki and K. Nishimoto and Y. Kurihara Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method . . . . . . . . . . . 309 A. Kolezynski and W. S. Ptak and K. Tkacz-Smiech Effective Crystal Field Approach to the Binding Energy Calculation of Alkaline Metals . . . . . . . . . . . . . . . . . 321 V. A. Kuprievich Alternating Charge Densities, Peierls Distortion, and Charge-Conjugation Symmetry in Correlated One-Dimensional Diatomic Systems . . . . . . . . . . . . 329 S.-L. Lee and C.-K. Lee Simulation of Diffusion-Limited Aggregation and Reactions Over Its Surfaces . . . . . . . . . . . . . . . . 339 P. Otto Recent Developments in the Theoretical Design of Low-Gap Polymers and Their Nonlinear Optical Properties . . . . . . 353 E. Ruiz and S. Alvarez and P. Alemany Electronic Structure and Properties of Hexagonal Wurtzite-type SiC . . . . . . 365 F. Sagues and L. Lopez-Tomas and J. Mach and R. Reigada Disordered Grown Systems: Generation and Fractal Analysis Electrodeposition . . . 375 S. Suhai Cooperativity and Electron Correlation Effects on Hydrogen Bonding in Infinite Systems . . . . . . . . . . . . . . . . 395 I. I. Ukrainskii Electron Correlations and Pairing in Low-Dimensional Systems . . . . . . . . 413 D. C. Wallace Statistical Mechanical Theory of Liquid Entropy . . . . . . . . . . . . . . . . 425 R. G. Winkler and A. Gerstmair and P. Reineker and T. Matsuda Molecular Dynamics Simulations of $n$-Alkane Melts Confined Between Solid Surfaces . . . . . . . . . . . . . . . . 437 B. Borstnik The Character of the Correlations in DNA Sequences . . . . . . . . . . . . . . . 457 M. Kieninger and S. Suhai Density Functional Studies on Hydrogen-Bonded Complexes . . . . . . . 465 Y. Mikami Evaluation of Electronic Matrix Elements of Long-Range Electron Transfer in Proteins by the Recursive Residue Generation Method . . . . . . . . . . . 479 Y.-Y. Ye and J. Ladik Theory of Hopping Conductivity of Proteins . . . . . . . . . . . . . . . . 491 P. Decleva and M. Brosolo and A. Lisini and M. Venuti Continuum Wavefunctions by Least-Squares Scheme in a B-Spline Basis: Multicenter and Multielectron Formulations . . . . . 507 R. Gauntes and F. Borondo and C. Jaffe and S. Miret-Artes The Onset of Classical Chaos in Atom-Surface Scattering . . . . . . . . 515 A. Lisini and G. Fronzoni and P. Decleva Theoretical Study of Many-Body Effects in the Photoelectron Spectra of Unsaturated Hydrocarbons . . . . . . . . 527 A. Lisini and P. Decleva Calculation of Excitation and Photoionization Spectra by Quasi-Degenerate Perturbation Theory . . 549 P. R. Surjan The Interaction of Chemical Bonds. III. Perturbed Strictly Localized Geminals in LMO Basis . . . . . . . . . . . . . . . 563
H. Ichikawa and H. Kagawa Analysis of Chemical Phenomena by Solving Constrained Hartree--Fock Equation. I. Method and Application to Resonance Energy in Linear Polyenes . . 575 S.-T. Lai Computation of Algebraic Formulas for Wigner 3-j, 6-j, and 9-j Symbols by Maple . . . . . . . . . . . . . . . . . 593 J. Marathon Path Integral's Semiclassical Quantification . . . . . . . . . . . . . 609 E. E. Mola and C. A. Paola and J. L. Vicente Potential-Barrier Model at Metal Surfaces: Thin Films and Its Dependence on the Film Thickness . . . . . . . . . 617 B. Mallik and S. N. Datta Semiempirical Quantum $f$ Reduction Potentials of Quinone and Plastoquinone in Water . . . . . . . . . . . . . . . . 629 M. J. Rioseras-Garcia and J. M. Hernando-Huelmo Theoretical Conformational Study of the Stabilities and Geometries of [2,2] (2,7) naphthalenophane-1,11-diene and Related Compounds . . . . . . . . . . . 651 X. L. Liang and D. E. Ellis and O. V. Gubanova and B. M. Hoffman Electronic Structure and Optical Properties of a Tin-Encapsulated Nickel Porphyrazine Compound . . . . . . . . . 657 J. Li and J. Feng and C. Sun Calculations on the Spectra and Nonlinear Third-Order Optical Susceptibility of C$_{70}$ . . . . . . . 673 J. R. Rabinowitz and S. B. Little Comparison of Quantum Mechanical Methods to Compute the Biologically Relevant Reactivities of Cyclopenta-Polycyclic Aromatic Hydrocarbons . . . . . . . . . 681
Y. Abashkin and N. Russo and M. Toscano Transition States and Energy Barriers from Density Functional Studies: Representative Isomerization Reactions 695 A. Fortunelli and O. Salvetti An Analysis of the Integrand Occurring in Correlation Energy Functionals . . . 705 R. Van Leeuwen and E. J. Baerends An Analysis of Nonlocal Density Functionals in Chemical Bonding . . . . 711 L. Deng and T. Ziegler The Determination of Intrinsic Reaction Coordinates by Density Functional Theory 731 A. Mathanes and M. Membrado and A. F. Pacheco and J. Sathudo A Mass Formula for the Energy of Metal Clusters . . . . . . . . . . . . . . . . 767 A. Goursot and I. Papai and C. A. Daul Numerical Grids For Density Functional Calculations of Molecular Properties . . 799 N. Sukumar Density Functional Theory for Jahn--Teller Systems . . . . . . . . . . 809 P. Fantucci and S. Polezzo Direct Minimization of the Energy in Density Functional Theory . . . . . . . 817 M. Moreno and M. T. Barriuso and J. A. Aramburu The Dependence of 10Dq upon the Metal-Ligand Distance, R. for Transition-Metal Complexes. What is Its Microscopic Origin? . . . . . . . . . . 829 W. H. Green Predictive Chemical Kinetics: Density Functional and Hartree--Fock Calculations on Free-Radical Reaction Transition States . . . . . . . . . . . 837 E. Clementi and D. W. M. Hofman Coulomb-Hole-Hartree--Fock Functional 849 C. Daul Density Functional Theory Applied to the Excited States of Coordination Compounds 867 L. A. Eriksson and V. G. Malkin and O. L. Malkina and D. R. Salahub The Effects of Nonlocal Gradient Corrections in Density Functional Calculations of Hydrocarbon Radical Hyperfine Structures . . . . . . . . . . 879 A. Bencini and M. G. Uytterhoeven and C. Zanchini Electronic Structure of Paramagnetic Clusters of Transition Metal Ions. 3. Magnetic Properties and Scattered Wave Description of the Electronic Structure of the Hexanuclear Octahedral Cluster [Fe$_6$(3S)$_8$(PEt$_3$)$_6$](BPh$_4$)$_2$ 903 G. H. Grosch and B. Freytag and K.-J. Range and U. Roessler Ground-State Properties of Cd$_x$Sn${1 - x}$Te: The Role of $d$-Electrons . . . . 919 F. Bouyer and G. Picard and J.-J. Legendre Geometrical and Spectroscopical Characterizations of Some Complex Entities of Aluminum(III) with Fluoride Ions by LDF-Based Calculations . . . . . 927 C. Suarez and A. Aguado and C. Tablero and M. Paniagua Application of Second-Order Density Functional Methods to the Calculation of the LiFH Potential Energy Surface . . . 935 J. M. Garcia de la Vega and E. San Fabian Symmetry Breaking and Its Influence on the Correlation Energy for CF0+4 and CF020-3 Ions . . . . . . . . . . . . . . 947 R. Kaschner and G. Seifert Investigations of Hydrogen-Bonded Systems: Local Density Approximation and Gradient Corrections . . . . . . . . . . 957 V. Barone and C. Adamo and N. Russo Density Functional Theory: An Effective Theoretical Tool for the Study of Radicals . . . . . . . . . . . . . . . . 963 R. Fournier Bonding of Acetylene to Copper Atom, Dimer, and Trimer . . . . . . . . . . . 973 P. Cortona and A. V. Monteleone Self-Consistent Calculations of Total Energies and Charge Densities of Solids Without Solving the Band-Structure Problem . . . . . . . . . . . . . . . . 987 N. A. Cordero and O. V. Gritsenko and A. Rubio and L. C. Balbas Ionization Potentials of Atoms Calculated with a Nonlocal Exchange and a Local Correlation Functional . . . . . 993 Y. Abashkin and F. Mele and N. Russo and M. Toscano Density Functional Treatment of Water-Carbon Dioxide van der Waals Complex . . . . . . . . . . . . . . . . 1011 E. Broclawik and D. R. Salahub On the Electronic Structure of MoO: Spin-Polarized Density Functional Calculations of Spectroscopic Properties of Low-Lying Quintet, Triplet, and Septet States . . . . . . . . . . . . . 1017 E. San Fabian and F. Moscardo and J. M. Perez-Jorda Applicability to Atoms of a Large Set of Correlation Energy Functionals . . . . . 1027 F. Bohr and H. Chermette and M. F. Ruiz-Lopez A Density Functional Study of Pseudotetrahedral Metal-Nitrosyl Complexes . . . . . . . . . . . . . . . 1039 R. Valiente and J. A. Aramburu and M. T. Barriuso and M. Moreno An Insight into Optical and EPR Properties of ${\rm AgCl}^-$ and ${\rm AgF}^-$ Complexes Through MS-X$\alpha$ and SCCEH Calculations . . . . . . . . . 1051 A. Forni and G. Wiesenekker and E. J. Baerends and G. F. Tantardini The Chemisorption of Hydrogen on Cu(111): A Dynamical Study . . . . . . . 1067 I. Boustani Systematic LSD Investigations on Cationic Boron Clusters: B0+n $(n = {2-14})$ . . . . . . . . . . . . . . . . 1081 M. Hirao and T. Uda First Principles Calculation of the Optical Properties and Stability of Hydrogenated Silicon Clusters . . . . . 1113
R. M. Parrondo and P. Karafiloglou and E. S. Marcos Natural Polyelectron Population Analysis 1127 J. Wang and V. H. Smith Evaluation of Cross Sections for X-ray and High-Energy Electron Scattering from Molecular Systems . . . . . . . . . . . 1145 R. F. Nalewajski and S. J. Formosinho and A. J. C. Varandas and J. Mrozek Quantum Mechanical Valence Study of a Bond-Breaking-Bond-Forming Process in Triatomic Systems . . . . . . . . . . . 1153 L. Kantorovich and A. Stashans and E. Kotomin and P. W. M. Jacobs Quantum Chemical Simulations of Hole Self-Trapping in Semi-Ionic Crystals . . 1177 V. A. Telezhkin and A. A. Rafalovich Improved Tight-Binding Method . . . . . 1199 S. G. Christov Two Types of Kramers Rate Equations for Reactions in Condensed Media . . . . . . 1219 U. Ryde The Coordination Chemistry of the Catalytic Zinc Ion in Alcohol Dehydrogenase Studied by Ab Initio Quantum Chemical Calculations . . . . . 1229
W. Hierse and P. M. Oppeneer Fast and Stable Algorithm for the Analytical Computation of Two-Center Coulomb and Overlap Integrals over Slater-Type Orbitals . . . . . . . . . . 1249 P. Zitnan Lower and Upper Bounds of the Energy Spectrum for Potentials with Multiminima 1267 V. Nolting and W. S. Verwoerd Extrapolation of Real-Space Quantum Chemical Calculations from Finite-Size Super Cells to the Ideal Infinite System. I. Theory . . . . . . . . . . . 1273 V. Nolting and W. S. Verwoerd Extrapolation of Real-Space Quantum Chemical Calculations from Finite-Size Super Cells to the Ideal Infinite System. II. Application to One-Dimensional Polymers . . . . . . . . 1287 M. Kibler and L. G. Mardoyan and G. S. Pogosyan On a Generalized Kepler--Coulomb System: Interbasis Expansions . . . . . . . . . 1301 D. Sengupta and A. K. Chandra Role of Tunneling of Hydrogen in Photoenolization of a Ketone . . . . . . 1317 A. Marquez and M. J. Capitan and J. A. Odriozola and J. Fernandez Sanz Spectroscopic Properties and Potential Energy Curves of Some Low-Lying Electronic States of AlO, AlO0+, LaO, and LaO0+: An Ab Initio CASSCF Study . . 1329 H. Takeuchi and M. Nakagawa and T. Saito and T. Egawa X-Ray Scattering by Water Molecules Studied by Using Synchrotron Radiation 1339 Y. I. Delchev and R. L. Pavlov and K. A. Pavlova and L. P. Marinova A Semiclassical Density Functional Evaluation of the Smoothly Varying Part of the Hartree--Fock Binding Energy in Atoms . . . . . . . . . . . . . . . . . 1349 J. Meyer Construction of Linearly Independent Relativistic Symmetry Orbitals for Finite Double-Point Groups Including Time Reversal Symmetry . . . . . . . . . 1369
J. L. López-Bonilla and J. Morales and M. A. Rosales Hypervirial Theorem and Matrix Elements for the Coulomb Potential . . . . . . . 3 A. M. Frolov and V. H. Smith On Bound States in Two-Body Systems . . 9 M. A. Nuñez Computation of Expectation Values with Dirichlet One-Dimensional Wave Functions 15 M. A. Nuñez General Criteria for Assessing the Accuracy of Approximate Wave Functions and Their Densities . . . . . . . . . . 27 S. N. Datta and B. Mallik Determination of the Acid Dissociation Constants of $p$-Benzohydroquinone by the INDO Method . . . . . . . . . . . . 37 M. J. Wojcik and G. J. Mains and J. P. Devlin Theoretical Study of [Li(H$_2$O)$_n$]$^+$ and [K(H$_2$O)$_n$]$^+$ ($n = 1\ldots{}4$) 49 M. Chrysos and M. E. Alikhani and M. Jacon On the Stability of the Autodissociative Ground Electronic State of BeH$^{2+}$ 57--65 J. M. Vail and B. K. Rao Electronic Structure of Crystals: Embedded Quantum Cluster with Overlap 67 J. Z. Wu and B. Goodman Distortion of the Fermi Surface of an Anisotropic Two-Dimensional Fermi Gas 77 S. Nour and H. Chermette Band Structure of Solids from Clusters SCF Potentials . . . . . . . . . . . . . 83 E. J. Brändas and C. A. Chatzidimitriou-Dreismann Fundamentals, Logical Structure, and Unification of Natural Sciences . . . . 95 P.-O. Löwdin On Fundamentals, Logic, and the Connection Between the Natural Sciences 97 I. Prigogine Why Irreversibility? The Formulation of Classical and Quantum Mechanics for Nonintegrable Systems . . . . . . . . . 105 K. Fukui The Uniqueness of Nature and Human Beings . . . . . . . . . . . . . . . . . 119 A. Kornberg Understanding Life as Chemistry . . . . 125
L. De Windt and D. W. M. Hoffmann and L. Pisani and E. Clementi Extension of the Coulomb-Hole-Hartree--Fock Theory to Molecules . . . . . . . . . . . . . . . 131 P. M. Kozlowski and E. R. Davidson One-Electron Properties of Molecules Calculated Using Second-Order Multireference Perturbation Theory . . . 149 J. P. Dahl and T. Jòrgensen On the Dirac--Kepler Problem: The Johnson--Lippmann Operator, Supersymmetry, and Normal-Mode Representations . . . . . . . . . . . . 161 C. Kadolkar and C. R. Sarma and S. Rettrup Configuration Interaction Studies Using Biorthogonal Approach to VB Basis . . . 183 G. G. Hall and D. Rees A Discrete Look at Localization . . . . 189 J. Má\vsik and I. Hubac and P. Mach Applicability of Quasi-degenerate Many-Body Perturbation Theory to Quasi-degenerate Electronic States: The H$_4$ Model Revisited . . . . . . . . . 207 M. Stener and A. Lisini and P. Decleva Accurate Local Density Photoionization Cross Sections by LCAO Stieltjes Imaging Approach . . . . . . . . . . . . . . . . 229 V. Gineityte Interpretation of the High-Energy Band Within the Photoelectron Spectra of Alkanes Both in Terms of Appropriate Orbitals and on the Basis of Chemical Structure . . . . . . . . . . . . . . . 245
Itai Panas Practical Expressions for the Two-Center Multipole Expansion of $r \pm 1_{12}$ 255--263 K. Oláh and J. Bódiss Kinetics and Atom-Photon Interactions 265 K. B. Ghose Stationary Response with Exponential Transformation: A Perturbative Analysis for Molecular Static Properties . . . . 275 Z. Xu and J. Yan A Theoretical Approach to the Complexation and Decomplexation Processes in the Reaction C$_{60}$ $+$ He $\rightleftharpoons$ (He@C$_{60}$) 287 J. Má\vsik and I. Hubac and P. Mach Applicability of Quasi-degenerate Many-Body Perturbation Theory of the Ground State of the F$_2$ Molecule . . . 297 D. B. Cook Effective Core Potentials and the Structures of Metallocenes . . . . . . . 309 J. B. Lagowski and R. Jaeger Ab Initio Study of the Structures of Polythionylphosphazene Molecular Mimics with H, Cl, and CH$_3$ Side Groups: 3-21G$^*$ and 6-31G$^*$ Basis Sets Comparison . . . . . . . . . . . . . . . 321 S. G. Jacchieri and A. S. Ito Characterization of Structural Transitions from Aqueous Solution to a Lipid Phase for $\alpha$-MSH . . . . . . 335--341 M. E. Brewster and M.-J. Huang and E. Pop and N. Bodor Isomeric Interconversions in Tamoxifen and Related Compounds: An AM1 Study . . 343
M. Piris and R. Cruz A BCS Approach to Molecular Correlation 353 S. M. Patra and R. K. Mishra Splitting of the Characteristic Polynomial (CP) Using a Computational Technique to Obtain the Factors of the Mirror Plane and Two, Three-, and $n$-Fold Symmetric Graph . . . . . . . . 361 S. Arimoto and K. Fukui and K. F. Taylor and P. G. Mezey Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. I . . . 375 S. Arimoto and K. Fukui and K. F. Taylor and P. G. Mezey Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. II . . 387 T. Kar and K. Jug Is There any Three-Center CBC Bond in 1,5-C$_2$B$_3$H$_5$ and 1,5-C$_2$B$_3$H$_3$? . . . . . . . . . . 407 L. L. Lohr and S. M. Blinder Deltafunction Model for the Helium Dimer 413 P. Carsky and V. Hrouda and J. Michl Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. I. Definition and Construction . . . . . . 419 P. Carsky and V. Hrouda and J. Michl Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. II. Matrix Elements . . . . . . . . . . . . 431 P. Carsky and V. Hrouda and J. Michl and D. Antic Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. III. Effect of Basis-Set Translation and Size on the Calculated Cross Section . . . . 437
M. Takahashi and P. Bracken and J. \vCí\vzek and J. Paldus Perturbation Expansion of the Ground-State Energy for the One-Dimensional Cyclic Hubbard System in the Hückel Limit . . . . . . . . . . . . 457 P. Bracken and J. \vCí\vzek Investigation of the $^1{\rm E}^-_{2g}$ States in Cyclic Polyenes . . . . . . . 467--471 T. E. Simos Predictor-Corrector Phase-Fitted Methods for $Y^{11} = F(X,Y)$ and an Application to the Schrödinger Equation . . . . . . . 473 G. G. Ferenczy Approximate Energy-Evaluating Schemes for a System of Weakly Overlapping Group Functions . . . . . . . . . . . . . . . 485 M. Kibler and Y. Smirnov Coulomb Energy Averaged over the nl$^{N}$-Atomic States with a Definite Spin . . . . . . . . . . . . . . . . . . 495 K. Jankowski and K. Kowalski and P. Jankowski Multiple Solutions of the Single-Reference Coupled-Cluster Equations. II. Alternative Reference States . . . . . . . . . . . . . . . . . 501 K. Neymeyr and F. F. Seelig ``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. I. On the Justification of the Neglect of Diatomic Differential Overlap Approximation . . . 515 K. Neymeyr and F. F. Seelig ``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. II. A Polynomial Expansion for $\Delta^{-1/2}$ in Terms of Legendre and Chebyshev Polynomials . . . . . . . . . . . . . . 519 K. Neymeyr and K. Engel ``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. III. on the Spectrum of the Overlap Matrix for Diatomic Molecules over Locally Orthogonalized Basis Functions . . . . . 519--535 K. Neymeyr ``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. IV. An Examination of the Justification of the Neglect of Diatomic Differential Overlap (NDDO) Approximation . . . . . . . . . . 541 K. Neymeyr ``Neglect of Diatomic Differential Overlap'' in Nonempirical Quantum Chemical Orbital Theories. V. A Calculus of Error Concerning the Justification of the Neglect of Diatomic Differential Overlap (NDDO) Approximation . . . . . . 553 M. Roeth and F. Gasser and C. Tavard Asymmetries and Anisotropies in the Compton Scattering from the Hydrogen Molecule . . . . . . . . . . . . . . . . 569 H. Kleindienst and G. Buesse and A. Luechow Atomic Integrals in Hylleraas-CI Calculations with Double-Linked Correlation Terms . . . . . . . . . . . 575
V. G. Zakrzewski and J. V. Ortiz Semidirect Algorithms for Third-Order Electron Propagator Calculations . . . . 583 V. Sahni Derivation and Reinterpretation of Approximations in Schrödinger and Kohn--Sham Theory via a Hierarchy Within the Work Formalism . . . . . . . . . . . 591 J. Sadlej and W. D. Edwards Ab Initio Study of the Ground and First Excited State of LiAr . . . . . . . . . 607--615 A. M. Chaka A Semiempirical Investigation of the Mechanisms for the Alkylation of Arylamines . . . . . . . . . . . . . . . 617 M. Ho and R. P. Sagar and H. Schmider and D. F. Weaver Measures of Distance for Atomic Charge and Momentum Densities and Their Relationship to Physical Properties . . 627 P. P. Schmidt Self-Consistent Methods for the Treatment of Low-lying Molecular Vibrations . . . . . . . . . . . . . . . 635 P. P. Schmidt The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Functional Taylor Series Vibrations . . . . . . . . . . . . . . . 651 P. P. Schmidt The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Optimized Expansions and Quadratures . . . . . . . . . . . . . . 663
S. A. Cruz and E. Ley-Koo and J. L. Marin and A. Taylor-Armitage Variational Calculations for the Hydrogen Atom Confined in Spaces with Paraboloidal and Spheroidal Boundaries 3 R. K. Pathak and K. Bhattacharyya Eigenstates of Double Wells at Varying Well Depths . . . . . . . . . . . . . . 13 P. Palting On Weak and Strong Conjugacy in the Antisymmetry Principle . . . . . . . . . 19 R. C. Bochicchio and H. Grinberg On Master Equations, Spectral Resolutions, and Self-Energy Fields in Propagator Theories for Quantum Open Systems . . . . . . . . . . . . . . . . 27 Y.-N. Su and S.-Y. Chu Structure and Bonding Study of the P$_2$ $+$ P$^+_2$ System . . . . . . . . . . . 43 Y. Nakajima and Y. Sakagishi and M. Shiibashi and Y. Suzuki and H. Kato A PM3 Study on Intrinsic Decarboxylation Process of Methyl-Ethyl-$\alpha$-Pyridylacetic Acid 51--59 C. Zicovich-Wilson and W. Jaskólski and J. Planelles Atoms and Molecules in Cavities: A Method for Study of Spatial Confinement Effects . . . . . . . . . . . . . . . . 61 E. H. Teunissen and A. J. Jansen Large Basis Sets and Geometry Optimizations in Embedded Cluster Calculations . . . . . . . . . . . . . . 73
H. B. Schlegel and M. J. Frisch Transformation Between Cartesian and Pure Spherical Harmonic Gaussians . . . 83 H.-L. Liu and N.-Y. Chen and J. J. Ladik and P. Otto A New Boundary Treatment: HF Surface Potential Model Applied to Solid-State Cluster Calculations . . . . . . . . . . 89 M. Polasek and R. Zahradnik A Quantum Chemical Study of Small Beryllium Hydrides and Their Radical Anions . . . . . . . . . . . . . . . . . 93 R. Ponec and R. C. Bochicchio Nonlinear Population Analysis From Geminal Expansion of Pair Densities . . 99 N. A. Aquino Accurate Energy Eigenvalues for Enclosed Hydrogen Atom Within Spherical Impenetrable Boxes . . . . . . . . . . . 107 A. V. Raja and J. B. Lagowski Conformational Study of Halogen- and Hydrogen-Substituted Polythionylphosphazenes Using Density Functional Theory Method . . . . . . . . 117
F. Calamante and H. Grinberg Padé Approximants to the Evolution Operator Through the Lippmann Schwinger Variational Principle . . . . . . . . . 137 R. H. Hertwig and M. C. Holthausen and W. Koch and Z. B. Maksic Ab Initio MO and Approximate Density Functional Theory Studies on the Lowest Singlet and Triplet States of $s$- and $as$-Indacene . . . . . . . . . . . . . 147 B. S. Jursic and Z. Zdravkovski Theoretical Investigation of cis- and trans-Nitric Oxide Dimers with Ab Initio and Density Functional Gaussian-Type Orbital Approach . . . . . 161 M. Mitani and Y. Aoki and A. Imamura Electronic Structures of Large, Extended, Nonperiodic Systems by Using the Elongation Method: Model Calculations for the Cluster Series of a Polymer and the Molecular Stacking on a Surface . . . . . . . . . . . . . . . . 167
Anonymous Diskette Submission Instructions . . . . I I. I. Guseinov and R. F. Yassen Unified Treatment of Two-Center Coulomb, Hybrid, and Exchange Integrals over Slater-Type Orbitals . . . . . . . . . . 197 P. Cassam-Chenai Ensemble Representable Densities for Atoms and Molecules. I. General Theory 201 A. J. Coleman and E. P. Yukalova and V. I. Yukalov Pairon Distributions and the Spectra of Reduced Hamiltonians . . . . . . . . . . 211 M. J. Packer and B. T. Pickup An Analysis of Dynamic Linear Response Properties at RPA Level . . . . . . . . 223 A. Igawa A Method of Calculation of the Matrix Elements Between the Spin-Projected Nonorthogonal Slater Determinants . . . 235 L. Luo Conformation-Transitional Rate in Protein Folding . . . . . . . . . . . . 243 Y. Bu and Y. Zhang and L. Qiu Theoretical Studies on the Inner-Sphere Reorganization Energies for the Self-Exchange Reactions of Gas-Phase Diatomic Molecules HA (A = Mg, Al, Si, P, S, Cl) . . . . . . . . . . . . . . . 249 T. Koga and S. Watanabe and A. J. Thakkar Numerical Hartree--Fock Results for Atoms Cs Through Lr . . . . . . . . . . 261 Y. Cao and L. Chen and B. Chen and J. Fen and W. Chen and Y-K Pan Band Structure Studies on Crystalline C$_{60}$, Ca$_3$C$_{60}$, and Ca$_5$C$_{60}$ . . . . . . . . . . . . . 265 B. Mallik and S. N. Datta Semiempirical Quantum Chemical Treatment of the Standard Reduction Potentials of Quinone and Plastoquinone in Water . . . 271
Anonymous Diskette Submission Instructions . . . . I W. Bian and C. Deng Theoretical and Computational Developments . . . . . . . . . . . . . . 273 Z. Zhang and L. Adamowicz Properties, Dynamics, and Electronic Structure of Atoms and Molecules . . . . 281 Y. M. Li and H. M. Xiao Studies on the Mechanism of Mannich Reaction Involving Iminium Salt as Potential Mannich Reagent. III. Furan as Pseudo Acid Component . . . . . . . . . 293 G.-Z. Ju and F. B. C. Machado and E. R. Davidson On Electron Correlation in NaCl$_2$ . . 299 P. Fernandez-Serra and V. Botella and Y. G. Smeyers and A. Galano and G. Delgado-Barrio Ground-State and Some Excited States of Li$_2$ by the Half-Projected Hartree--Fock Method . . . . . . . . . . 305 J.-Y. Fang and C. Thomson Hydrogen-Bonding Effects, Electrostatic Potential, and the Antitumor Activity of Flavone Acetic Acid and Related Compounds. I. Ab Initio Studies on the First Stable Conformations . . . . . . . 313 H. Haken and H. C. Wolf and E. J. Brändas The Physics of Atoms and Quanta . . . . 325
Anonymous Diskette Submission Instructions . . . . VII Anonymous Volume Table of Contents . . . . . . . . I Yu G. Khait and A. I. Panin and A. S. Averyanov Search for Stationary Points of Arbitrary Index by Augmented Hessian Method . . . . . . . . . . . . . . . . . 329 P. Sarkar and S. P. Bhattacharyya The Effects of Static Quartic Anharmonicity on the Quantum Dynamics of a Linear Oscillator with Time-Dependent Harmonic Frequency: Perturbative Analysis and Numerical Calculations . . 337 D. Rees and G. G. Hall Localized Functions on a Circle . . . . 351 D. Rees and G. G. Hall Localized Planar Atomic Hybrids . . . . 361 T. Jurimae and M. Strandberg and M. Karelson and J-L Calais A Semiempirical Study of Heterocycle Oligomers and Polymers in Different Dielectric Media . . . . . . . . . . . . 369 S. R. Nogueira and D. Guenzburger Electric-Field Gradients and Magnetic Hyperfine Parameters of Square-Pyramidal (M(CN)$_5$)$^{3-}$ (M = Co, Rh, and Ir) Complexes . . . . . . . . . . . . . . . 381 Anonymous Volume Title Page . . . . . . . . . . . 393
Anonymous Diskette Submission Instructions . . . . I J. Broeckhove and W. Keutgens and L. Lathouwers and P. van Leuven On the Definition of Nonadiabatic Effects in Curve-Crossing Problems . . . 3 I. V. Maslov and H. H. H. Homeier and E. O. Steinborn Calculation of Multicenter Electron Repulsion Integrals in Slater-Type Basis Sets Using the S-Separation Method . . . 9--22 S. Knuts and B. F. Minaev and O. Vahtras and H. Agren Spin-Orbit Coupling in the Intersystem Crossing of the Ring-Opened Oxirane Biradical . . . . . . . . . . . . . . . 23 Q. Teng and J. Feng and C. Sun and M. C. Zerner Theoretical Predictions of the Structures and Electronic Spectra of ${\rm C}_{60}{\rm NH}^+_2$ with Comparisons with the Isoelectronic Molecules C$_{60}$O and C$_{60}$CH$_2$ 35 Y. Wang and C. Deng PHGLF Calculations of Heliumlike Three-Body Systems . . . . . . . . . . . 47 A. Kumar and C. G. Mohan and P. C. Mishra Hybridization Displacement Charge in Molecules and Its Effects on Electrostatic Potentials and Fields . . 53 F. S. Nandel and A. Ahluwalia and A. Kaur Conformational Structure of the Amphipathic Peptide Insecticide L-KALA 61 M. Roychoudhury and D. Kumar A Comparative Study of Crystal Packing vs. Conformational Energy of N-Acetyl-2,3-Didehydroproline . . . . . 71
Anonymous Diskette Submission Instructions . . . . I P.-O. Löwdin The Historical Development of the Electron Correlation Problem . . . . . . 77 B. Kirtman Local Quantum Chemistry: The Local Space Approximation for Mòller--Plesset Perturbation Theory . . . . . . . . . . 103 P. R. Surjan The Interaction of Chemical Bonds. IV. Interbond Charge Transfer by a Coupled-Cluster-Type Formalism . . . . . 109 A. Zaitsevskii and J.-P. Malrieu Second-Order Intermediate Hamiltonian Method: Pilot Applications to Vertical Excitations in $p$-Electron Systems . . 117 S. R. Hughes and U. Kaldor The Coupled-Cluster Method in High Sectors of the Fock Space . . . . . . . 127 P. Piecuch and R. Tobola and J. Paldus Coupled-Cluster Approaches with an Approximate Account of Triply and Quadruply Excited Clusters: Implementation of the Orthogonally Spin-Adapted CCD + ST(CCD),CCSD + T(CCSD), and ACPQ + ST(ACPQ) Formalisms 133 R. J. Gdanitz and R. Rohse A Formulation of Multiple-Reference CI with Terms Linear in the Interelectronic Distances. II. An Alternative Ansatz . . 147 P. G. Szalay Analytic Energy Derivatives for Coupled-Cluster Methods Describing Excited States: General Formulas and Comparison of Computational Costs . . . 151 G. E. Scuseria On the Connections Between Brueckner-Coupled-Cluster, Density-Dependent Hartree--Fock, and Density Functional Theory . . . . . . . 165 G. Maroulis Evaluating the Performance of Correlated Methods in Molecular Property Calculations: Pattern Recognition and Clustering in Spaces of Theoretical Descriptions . . . . . . . . . . . . . . 173 R. F. Bishop and Y. Xian and C. Zeng A Microscopic Coupled-Cluster Treatment of Electronic Correlations in Hubbard Models . . . . . . . . . . . . . . . . . 181 P. Neogrady and M. Urban Spin-Adapted Restricted Hartree--Fock Reference Coupled-Cluster Theory for Open Shell Systems: Noniterative Triples for Noncanonical Orbitals . . . . . . . 187 K. Jankowski and I. Grabowski Performance of Valence-Universal Multireference Coupled-Cluster Theory for Quasi-Degenerate States: The H$_8$ and DZP H$_4$ Models . . . . . . . . . . 205
G. L. Malli and J. Styszynski and A. B. F. Da Silva Ab Initio Calculations of Relativistic and Electron Correlation Effects in Polyatomics Using the Universal Gaussian Basis Set: XeF$_2$ . . . . . . . . . . . 213 J. Styszynski and G. L. Malli Electron Correlation and Relativistic Effects in Xenon Tetrafluoride . . . . . 227 I. G. Kaplan and R. Santamaria and O. Novaro Nonadditive Interactions and the Relative Stability of Neutral and Anionic Silver Clusters . . . . . . . . 237 P. M. Kozlowski and L. Adamowicz Effective Nonadiabatic Calculations on the Ground State of the HD$^+$ Molecule 245 M. C. Salazar and A. De Castro and J. L. Paz and G. H. F. Diercksen and A. J. Hernadez Ab Initio Conformational Study of the CO \ldots H$_2$ Van der Waals Dimer . . . . 251 M. Bittererova and H. Lischka and S. Biskupic Ab Initio Calculation of Stationary Points for the Ground and the First Excited State of HCO . . . . . . . . . . 261 K. Jankowski and P. Malinowski Application of the Valence-Universal Coupled-Cluster Method Based on Various Model Spaces to 1S States of Be . . . . 269 S. Evangelisti and G. L. Bendazzoli and L. Gagliardi Complete Active-Space Configuration Interaction with Optimized Orbitals: Application to Li$_2$ . . . . . . . . . 277 A. Lisini and P. Decleva The QDPT CI Approach for Excitation and Ionization Spectra: A Test on the CO Molecule . . . . . . . . . . . . . . . . 281 S. Pal and K. B. Ghose and H.-D. Meyer Electron Correlation Effects in Target Molecule in Low-Energy $e^- + {\rm N}_2$ Scattering . . . . . . . . . . . . . . . 291
Anonymous Diskette Submission Instructions . . . . I D. Babi\'c and N. Trinajsti\'c Resonance Energies of Fullerenes with $4$-Membered Rings . . . . . . . . . . . 309--314 T. R. Cundari and Y. Li Effective Core Potential Modeling of Group IVA-Group IVB Chemical Vapor Deposition . . . . . . . . . . . . . . . 315 Y. Bu and Z. Cao and Z. Yang The Inner-Sphere Reorganization Energies for AH$_2$ $+$ AH$_2$$^{+(-)}$ (A $=$ Al, Si, P, S) Electron Self-Exchange Reactions in Electron-Transfer Processes from Ab Initio Calculations . . . . . . 329--337 P. E. Van Camp and V. E. Van Doren Total Energy Calculations in the DFT on Binary Compounds . . . . . . . . . . . . 339 G. L. Bendazzoli and S. Evangelisti The PPP Model of Alternant Cyclic Polyenes with Modified Boundary Conditions . . . . . . . . . . . . . . . 347 J. O. Morley and M. H. Charlton Theoretical Studies on the Structure and Electronic Properties of 3-Isothiazolones . . . . . . . . . . . . 361
Anonymous Diskette Submission Instructions . . . . I P. M. Kozlowski and L. Adamowicz Matrix Elements for $J_2$ and $J_z$ Operators over Explicitly Correlated Cartesian Gaussian Functions . . . . . . 367 G. H. Lushington and P. Bundgen and F. Grein Ab Initio Study of Molecular $g$-Tensors 377 R. B. Ross and C. W. Kern and R. M. Pitzer and W. C. Ermler Ab Initio Studies of the Electronic Structure of Be$_{93}$, Be$_{105}$, Be$_{111}$, and Be$_{123}$ Clusters . . 393 K. Jug and B. Ahlswede and G. Geudtner SINDO1 Calculations of Vibrational Frequencies of Adsorbed Molecules . . . 411 H. Vilanove and M. Jacon Discrete Variable Representation Method Applied to the Determination of $J = 0$ Vibrational Bound States of NO$_2$ . . . 419
C. Cardenas-Lailhacar and M. C. Zerner Searching for Transition States: The Line-Then-Plane (LTP) Approach . . . . . 429 V. V. Nefedova and A. I. Boldyrev and J. Simons Ab Initio Energies and Tunneling Lifetimes of the Doubly Charged AH$_2$$^+$ (A $=$ Mg--Ar) Diatomics . . 441 F. De Proft and W. Langenaeker and P. Geerlings Acidity of First- and Second-Row Hydrides: Effects of Electronegativity and Hardness . . . . . . . . . . . . . . 459 V. Barone and S. Fliszar Theoretical Energies of Representative Carbon-Carbon Bonds . . . . . . . . . . 469 P. Mohandas and M. C. Shivaglal and J. Chandrasekhar and S. Singh Ab Initio Molecular Orbital Calculations on the Associated Complexes of Lithium Cyanide with Ammonia . . . . . . . . . . 477 Z.-H. Yu An Atomic Interaction Energy Approach to the Reactivity of Aromatic Ring Toward Electrophilic Attack . . . . . . . . . . 485 A. Fortunelli and O. Salvetti Erratum --- An Analysis of the Integrand Occurring in Correlation Energy Functionals . . . . . . . . . . . . . . 493
Anonymous Diskette Submission Instructions . . . . I E. S. Kryachko On Wave-Function Correction to Hellmann--Feynman Force: Hartree--Fock Method . . . . . . . . . . . . . . . . . 3 J. Delhalle and J. Cizek Note on the Variation Step in the Iteration-Variation Approach: Illustration on the Hydrogen Atom . . . 9 Y. Mo and Q. Zhang Why N$_2$O$_2$ is cis While (CHO$_2$) is trans: MO and VB Studies . . . . . . 19 P. Decleva and A. Lisini and M. Venuti Accurate CI Expansion in a Spline Basis of the Helium Ground-State Wave Function 27 W-H Fang and X.-Z. You Theoretical Study on the Photodecarboxylation Reaction of Methacrylic Acid in the Gas Phase . . . 43 S. Kristyan and J. A. Olson Charge-Exchange in the Nonadiabatic Na/W Gas-Surface Reaction Using a Diabatic Representation . . . . . . . . . . . . . 51
Anonymous Diskette Submission Instructions . . . . I F. Rajadell and J. Planelles and J. Karwowski and V. Mas Spectral Density Distribution of an $N$-Electron Hamiltonian in a Finite-Dimensional and Spin-Adapted Model Space . . . . . . . . . . . . . . 71 J. Zhu and J-M Yan and D.-Y. Yan Studies on the Structural Unit and Suspending Terminal Groups in the Quasi-One-Dimensional Periodic System 81 S. N. Datta Near Dirac--Hartree--Fock Results for First-Row Atoms Calculated with GTO Basis Sets . . . . . . . . . . . . . . . 91 J. M. Cullen A Rapid Generalized Valence-Bond Algorithm for Semiempirical NDDO Calculations . . . . . . . . . . . . . . 97 B. S. Jursic and Z. Zdravkovski Theoretical Investigation of the Conrotatory Ring Opening of Cyclobutene and 1,2-Dihydro-1,2-diazacyclobutadienes with Ab Initio and Density Functional Gaussian-Type-Orbital Approach . . . . . 115
Anonymous Diskette Submission Instructions . . . . I B. Jeziorski and J. Paldus and P. Jankowski Unitary Group Approach to Spin-Adapted Open-Shell Coupled Cluster Theory . . . 129 F. J. Galvez and I. Porras Properties of the Atomic Form Factor: Applications and Shell Structure . . . . 157 M. Gotoh and K. Mori and R. Itoh Method of Computer Algebraic Calculation of the Matrix Elements in the Second Quantization Language . . . . . . . . . 163 E. Ley-Koo and S. Mateos-Cortes and G. Villa-Torres Vibrational Levels and Franck--Condon Factors of Diatomic Molecules via Morse Potentials in a Box . . . . . . . . . . 175 M. Li and W. Fu Electronic Structures of YBa$_2$Cu$_3$O$_y$ Doped by La . . . . . 187
Anonymous Diskette Submission Instructions . . . . III K. Burke and J. P. Perdew Real-Space Analysis of the Exchange-Correlation Energy . . . . . . 199 R. G. Pearson The Principle of Maximum Physical Hardness . . . . . . . . . . . . . . . . 211 E. Engel Density Functional Theory of Field Theoretical Systems . . . . . . . . . . 217 A. Nagy Coordinate Scaling and Adiabatic Connection Formula for Ensembles of Fractionally Occupied Excited States . . 225 W. Kohn Density Functional Theory for Systems of Very Many Atoms . . . . . . . . . . . . 229 J. J. Wlodarz Density Functional Theory and Self-Dual Phase-Space Representations of Quantum Mechanics . . . . . . . . . . . . . . . 233 A. Vieira and M. Brajczewska and C. Fiolhais Decay of Charged Stabilized Jellium Clusters . . . . . . . . . . . . . . . . 239 B. I. Lundqvist and Y. Andersson and H. Shao and S. Chan and D. C. Langreth Density Functional Theory Including van der Waals Forces . . . . . . . . . . . . 247 M. H. March Subtle Energies in Density Functional Theory, Correlation and Molecular Dissociation . . . . . . . . . . . . . . 257 V. Sahni The Work Formalism of Electronic Structure . . . . . . . . . . . . . . . 265 E. V. Ludena and R. Lopez-Boada and J. E. Maldonado and E. Valderrama and E. S. Kryachko and T. Koga and J. Hinze Local-Scaling Transformation Version of Density Functional Theory . . . . . . . 285 J. A. Pople and P. M. W. Gill and N. C. Handy Spin-Unrestricted Character of Kohn--Sham Orbitals for Open-Shell Systems . . . . . . . . . . . . . . . . 303 R. Santamaria and I. G. Kaplan and O. Novaro On the Test of Different Atomic Exchange Functionals . . . . . . . . . . . . . . 307 G. O. A. Janssens and B. G. Baekelandt and H. Toufar and W. J. Mortier and R. A. Schoonheydt On the Relation Between Electronic and Nuclear Vibrations via the Response Matrix Derived from Semiempirical Density Functional-Based Sensitivity Analysis . . . . . . . . . . . . . . . . 317 A. Savin and H. J. Flad Density Functionals for the Yukawa Electron-Electron Interaction . . . . . 327 A. K. Theophilou and N. I. Gidopoulos Density Functional Theory for Excited States . . . . . . . . . . . . . . . . . 333 A. Zupan and M. Causa Density Functional LCAO Calculations for Solids: Comparison Among Hartree--Fock, DFT Local Density Approximation, and DFT Generalized Gradient Approximation Structural Properties . . . . . . . . . 337 L. J. Sham Some Efforts Beyond the Local Density Approximation . . . . . . . . . . . . . 345 P. S. Svendsen and U. von Barth On the Gradient Expansion of the Exchange Energy Within Linear Response Theory and Beyond . . . . . . . . . . . 351 P. Ziesche Correlation Strength and Information Entropy . . . . . . . . . . . . . . . . 363 A. Holas and N. H. March Exact Theorems Concerning Noninteracting Kinetic Energy Density Functional in D Dimensions and Their Implications for Gradient Expansions . . . . . . . . . . 371 M. Levy and A. Gorling New Exact Relations for Improving the Exchange and Correlation Potentials . . 385 A. K. Rajagopal and F. A. Buot A Nonequilibrium Time-Dependent Functional Theory Based on Liouvillean Quantum Field Dynamics . . . . . . . . . 389 K. D. Sen and T. V. Gayatri and R. Krishnaveni and M. Kakkar and H. Toufar and G. O. A. Janssens and B. G. Baekelandt and R. A. Schoonheydt and W. J. Mortier Average Local Electrostatic Potential and the Core-Valency Separation in Atoms 399 R. F. W. Bader Chemistry and the Near-Sighted Nature of the One-Electron Density Matrix . . . . 409 R. Santamaria and I. G. Kaplan and O. Novaro On the Test of Different Atomic Exchange Functionals . . . . . . . . . . . . . . 421
Anonymous Diskette Submission Instructions . . . . III N. Sukumar Density Functional Theory of Born Couplings: Consequences for Electron Flow in Jahn--Teller Molecules and Superconductors . . . . . . . . . . . . 423--432 R. Contreras and P. Perez and A. Aizman A Density Functional Theory Formulation of the Reaction Field Model of Solvent Effects . . . . . . . . . . . . . . . . 433 L. Hedin Electron Correlation: Keeping Close to an Orbital Description . . . . . . . . . 445 R. F. Nalewajski Chemical Reactivity Concepts in Charge Sensitivity Analysis . . . . . . . . . . 453 G. Schreckenbach and T. Ziegler and J. Li The Implementation of Analytical Energy Gradients Based on a Quasi-Relativistic Density Functional Method: The Application to Metal Carbonyls . . . . . 477 R. J. Yáñez and J. C. Angulo and J. S. Dehesa Information Entropies of Many-Electron Systems . . . . . . . . . . . . . . . . 489 J. A. Alonso and L. C. Balbas and A. Rubio Nonlocal Functionals for Exchange and Correlation in Density Functional Theory: Application to Atoms and to Small Atomic Clusters . . . . . . . . . 499 J. Wang and V. H. Smith Jr. Fermi and Coulomb Holes of Molecules in Excited States . . . . . . . . . . . . . 509 M. Luders and E. K. U. Gross Frequency-Dependent Linear Response of Superconducting Systems . . . . . . . . 521 B. P. Zapol Integral-Geometrical Consideration of Density Matrices . . . . . . . . . . . . 535 O. W. Day, Jr. A Local One-Electron Operator for the Generalized-Overlap Amplitudes . . . . . 547 H. Gerwens and K. Jug Modeling of the Mutual Molecular Polarization with an Electronegativity Equalization Approach . . . . . . . . . 563 S. Tobisch and H. Boegel Theoretical Studies of Organonickel Compounds. I. A Density Functional and Ab Initio HF Study . . . . . . . . . . . 575 J. G. Aguilar and A. Mananes and M. J. Lopez and M. P. Iniguez and J. A. Alonso Vibrational Frequencies of Sodium Clusters . . . . . . . . . . . . . . . . 589 R. F. Nalewajski and A. Michalak Use of Charge Sensitivity Analysis in Diagnosing Chemisorption Clusters: Minimum-Energy Coordinate and Fukui Function Study of Model Toluene-(V$_2$O$_5$) Systems . . . . . . 603--613 L. Paglieri and G. Corongiu and D. A. Estrin Solvent Effects in Density Functional Calculations of Uracil and Cytosine Tautomerism . . . . . . . . . . . . . . 615 E. Romera and J. S. Dehesa and R. J. Yáñez The Weizsacker Functional: Some Rigorous Results . . . . . . . . . . . . . . . . 627 J. Mrozek and A. Michalak Chemical Reactivity Trends of Ergotamine and Butenolide from Electrostatic Potentials and Charge Sensitivities . . 633 C. Adamo and J. Lelj Stationary Point Structure and Energetics: Density Functional Study Including Solvent Effects on the Tautomerization of Formamide and 2-Pyridone . . . . . . . . . . . . . . . 645
Anonymous Diskette Submission Instructions . . . . I--I P. O. Löwdin In Memory of Jean-Louis Calais . . . . . 1 José L. Gázquez and Juvencio Robles On the Conjoint Gradient Correction to the Hartree--Fock Kinetic and Exchange Energy Density Functionals . . . . . . . 3--6 Daniel A. Morales Analytical Formulas for the Eigenvalues and Eigenfunctions of a $d$-Dimensional Hydrogen Atom with a Potential Defined by Gauss' Law . . . . . . . . . . . . . 7--15 Oleg Gritsenko and Robert van Leeuwen and Evert Jan Baerends Structure of the Optimized Effective Kohn--Sham Exchange Potential and Its Gradient Approximations . . . . . . . . 17--33 S. Olszewski Distribution of Electron Orbits Having a Definite Angular Momentum in a Static Magnetic Field . . . . . . . . . . . . . 35--41 José Zúñiga and Mercedes Alacid and Alberto Requena and Adolfo Bastida Matrix Elements for the Modified Poschl--Teller Potential . . . . . . . . 43--51 T. Negadi and M. Kibler The Periodic Table in Flatland . . . . . 53--61 H. Ta\cseli On the Exact Solution of the Schrödinger Equation with a Quartic Anharmonicity 63--71 Yoichi Yamaguchi and Tokio Yamabe Ab Initio Torsional Potentials in Silole Dimers . . . . . . . . . . . . . . . . . 73--78 Jeonghee Seong and Jong Keun Park and Hosung Sun Ab Initio Study on NH$^+$: Transition Dipole Moments, Transition Probabilities, and Radiative Lifetimes 79--87 Toshikatsu Koga and Ajit J. Thakkar Kinetic Energy Analysis of Atomic Multiplets . . . . . . . . . . . . . . . 89--94 Yuxiang Bu and Zhaohua Cao and Xinyu Song Ab Initio Studies on Hydrogen-Transfer Tunneling for Cl + HCl Abstraction Hydrogen Reaction . . . . . . . . . . . 95--104 Ole Swang and Knut Faegri Jr. and Odd Gropen and Ulf Wahlgren Chemisorption of Hydrogen and Oxygen Atoms on a Cobalt Surface: A Quantum Chemical Cluster Model Study . . . . . . 105--111 S. Olszewski and T. Kwiatkowski Properties of Non-Bloch LCAO Wave Functions for Cubic Crystals in the Presence of an External Electric Field 113--121 Ibon Alkorta and Juan J. Perez Molecular Polarization Potential Maps of the Nucleic Acid Bases . . . . . . . . . 123--135
Anonymous Diskette Submission Instructions . . . . I Donald B. Kinghorn Integrals and Derivatives for Correlated Gaussian Functions Using Matrix Differential Calculus . . . . . . . . . 141--155 Zhi He and Elfi Kraka and Dieter Cremer Application of Quadratic CI with Singles, Doubles, and Triples (QCISDT): An Attractive Alternative to CCSDT . . . 157--172 Mitio Inokuti Remarks on Stopping Power: Its Connections with Particle Transport and with the Electronic Structure of Matter 173--182 T. A. Keith and R. F. W. Bader and Y. Aray Structural Homeomorphism Between the Electron Density and the Virial Field 183--198 Robert A. Kirby and Aage E. Hansen Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for $^{13}$C and $^{17}$O in norbornenone . . . . . . . . . . . . 199--205 Zhiru Li and Fu-Ming Tao and Yuh-Kang Pan Calculation of Bond Dissociation Energies of Diatomic Molecules Using Bond Function Basis Sets with Counterpoise Corrections . . . . . . . . 207--212 Branko S. Jursic Density Functional Calculations of Difluorodiazete Structures with Gaussian-Orbital-Type Approach . . . . . 213--217 Kiril B. Tolpygo and Helen A. Grebneva Effect of the state of $h-b-1$ hydrogen bond on the character of some atom vibrations in guanine-cytosine pair of the DNA molecule . . . . . . . . . . . . 219--227 Tse-Ming Ho and Tse-Chiang Chang Electric-Field Gradient Calculations for Atoms with Axial Symmetry . . . . . . . 229--233 P. Bracken Investigation of Some Soluble Lattice Spin Models . . . . . . . . . . . . . . 235--243 R. Cardenas and J. Andres and J. Krechl and M. Campillo and O. Tapia On a Possible Invariance of a Transition Structure to the Effects Produced by Ancillary H-Bonding Molecules: Modeling the Effects of Ser-48 in the Hydride-Transfer Step of Liver Alcohol Dehydrogenase . . . . . . . . . . . . . 245--257 Barry G. Adams and E. J. Brandas Algebraic Approach to Simple Quantum Systems . . . . . . . . . . . . . . . . 259 Janos Ladik and Wolfgang Forner and E. J. Brandas The Beginnings of Cancer in the Cell . . 261
Ernst Joachim Weniger Nonlinear Sequence Transformations: A Computational Tool for Quantum Mechanical and Quantum Chemical Calculations . . . . . . . . . . . . . . 265--280 E. van Lenthe and R. van Leeuwen and E. J. Baerends and J. G. Snijders Relativistic Regular Two-Component Hamiltonians . . . . . . . . . . . . . . 281--293 Dudley R. Herschbach Dimensional Scaling and Renormalization 295--308 John P. Perdew and Kieron Burke Comparison Shopping for a Gradient-Corrected Density Functional 309--319 R. Bianchi and D. Bressanini and P. Cremaschi and M. Mella and G. Morosi Wave-Function Optimization by Least Squares Fitting of the Exact Wave Function Sampled by Quantum Monte Carlo 321--325 W. P. Reinhardt and Seungsuk Han Exploiting the Analyticity of Schrödinger Operators: Theory and the Computation of Partial Cross Sections . . . . . . . . . 327--341 O. Kühn and D. Malzahn and V. May Theoretical Description of Dissipative Vibrational Dynamics Using the Density Matrix in the State Representation . . . 343--353 Robert C. Morrison and Jerry R. Mizell Jr. and Orville W. Day Jr. Generalized Overlap Amplitudes for the Lithium Atom . . . . . . . . . . . . . . 355--360 György G. Ferenczy The Self-Consistent Nonorthogonal Group Function Approach in Reduced Basis Frozen-Core Calculations . . . . . . . . 361--367 Ermanno Gianinetti and Ida Vandoni and Sergio Colombo Optimization of a Spin-Coupled Wave Function Built with Partially Orthogonalized Orbitals . . . . . . . . 369--375 Roman F. Nalewajski and Janusz Mrozek Hartree--Fock difference approach to chemical valence: Three-electron indices in UHF approximation . . . . . . . . . . 377--389 Orville W. Day Jr. The Extended Koopmans' Theorem Fock Operator and the Generalized Overlap Amplitude One-Electron Operator . . . . 391--399 John Avery and Tom Bòrsen Hansen and Minchang Wang and Frank Antonsen Sturmian Basis Sets in Momentum Space 401--411 A. L. Tchougréeff Quantum Mechanical Models in Catalysis 413--422 Akitomo Tachibana New Formulation of the Analytical Electronic Energy and the Regional Density Functional Theory . . . . . . . 423--428 Rudolf Polák and Ivana Paidarová and Vladimír S\^\ipirko and Philip J. Kuntz On the Fragmentation Dynamics of NH$_3$ $\rightarrow$ NH$_2$ + H. I. MRD CI Potential Energy Surfaces . . . . . . . 429--440 Jir\^\ií Fis\^\ier and Jan Vojtík CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH$^+$ in the X$^3\Sigma^-$ state . . . . . . . . . . 441--448 P. Csavinszky Numerical Investigation of a Lower Bound to the Thomas--Fermi Kinetic Energy and the Validity of the Lieb Conjecture for H$^-$, He, Li$^+$, B3$^+$, O$_6$$^+$, Ne$_8$$^+$, and Mg$_{12}$$^+$ . . . . . 449--452 A. V. Titov A two-step method of calculation of the electronic structure of molecules with heavy atoms: Theoretical aspect . . . . 453--463 Bo-Cheng Wang and Liang-Jye Yu and Wen-Jwu Wang A Semiempirical Study of C$_{24}$N$_4$ and Its Boron-Nitrogen Analogs . . . . . 465--470 S. R. Nogueira and Diana Guenzburger Relativistic Effects on the Electronic Structure and Bonding of (Ir(CN)$_5$)$_3^-$ . . . . . . . . . . . 471--479 Shigeyoshi Sakaki and Yasuo Musashi A theoretical study on CO$_2$ insertion into an M\bondH bond (M = Rh and Cu) . . 481--491 D. Suárez and R. López and J. González and T. L. Sordo and J. A. Sordo Ab initio study of the effect of CH\dottedbondO hydrogen bonding on the \em exo/endo stereoselectivity of Diels--Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide . . . . . . . . . . . . . . . . 493--499 David L. Cooper and Robert Ponec and Thorstein Thorsteinsson and Guido Raos Pair Populations and Effective Valencies from Ab Initio SCF and Spin-Coupled Wave Functions . . . . . . . . . . . . . . . 501--518 Boris F. Minaev and Hans Ågren Spin-Catalysis Phenomena . . . . . . . . 519--532
Julianna A. Altmann and Nicholas C. Handy and Victoria E. Ingamells A Study of the Performance of Numerical Basis Sets in DFT Calculations on Sulfur-Containing Molecules . . . . . . 533--542 Jan Vojtík Static Characteristics of the Ionization Event in the He(23S)-HD Collision System 543--550 Jaroslav Vacek and Pavel Hobza On the Thermodynamic Characteristics of the Benzene $\cdots$ Ar$_2$ Complex: An Application of the Ab Initio Intermolecular Potential . . . . . . . . 551--557 M. Esseffar and A. Luna and O. Mó and M. Yáñez High-level ab initio calculations on CH$^+_2$ ($^2$ A$_1$) + PO($^2$ II) reactions . . . . . . . . . . . . . . . 559--566 Mercedes Rubio and Enrique Ortí and José Sánchez-Marín A Study of Coronene-Coronene Association Using Atom-Atom Pair Potentials . . . . 567--573 A. Yiannopoulou and T. Leininger and A. M. Lyyra and G-H Jeung Theoretically Calculated Rovibronic Transition Spectra of KRb . . . . . . . 575--585 V. Galasso Theoretical Study of Spectroscopic Properties of Bicyclobutane, Tricyclopentane, Tricyclohexane, and Octabisvalene . . . . . . . . . . . . . 587--594 C. Daniel and R. De Vivie-Riedle and M.-C. Heitz and J. Manz and P. Saalfrank From Laser Control of Vibrationally Mediated Photodissociation to Photodesorption: Model Simulations of Breaking Metal-Ligand Bonds in Organometallic Molecules, Clusters, and Adsorbates at Surfaces . . . . . . . . . 595--609 M. C. Bacchus-Montabonel and F. Fraija State-Selective Electron Capture Processes in Collisions Involving Boron Ions . . . . . . . . . . . . . . . . . . 611--623 Jan Wasilewski A Classification of Open-Shell States of Molecules . . . . . . . . . . . . . . . 625--640 W. H. E. Schwarz and A. Rutkowski and S. G. Wang Understanding Relativistic Effects of Chemical Bonding . . . . . . . . . . . . 641--653 D. Marx and E. S. Fois and M. Parrinello Static and Dynamic Density Functional Investigation of Hydrated Beryllium Dications . . . . . . . . . . . . . . . 655--662 A. V. Soudackov and A. L. Tchougreeff and I. A. Misurkin Crystal-Field Splittings and Optical Spectra of Transition-Metal Mixed-Ligand Complexes by Effective Hamiltonian Method . . . . . . . . . . . . . . . . . 663--671 Akitomo Tachibana and Susumu Kawauchi and Koichi Nakamura and Hideyuki Inaba Density Functional Theory of Chemical Reactivity Indices in Some Ion-Molecule Reaction Systems . . . . . . . . . . . . 673--682 Ingvar Lindgren Relativistic Many-Body and QED Calculations on Atomic Systems . . . . . 683--695 E. A. Rykova and N. M. Klimenko and A. I. Grigorév Theoretical Studies of Structure, Stability, and Chemical Bonding in Oxohydride OM$_4$H$_6$ Complexes . . . . 697--705 Lawrence L. Lohr Energies and Structures of Rotating Argon Clusters: Analytic Descriptions and Numerical Simulations . . . . . . . 707--714 Xiao-Yuan Fu and Qing-Ming Li and De-Cai Fang Theoretical Studies on the Elimination of Hydrogen Fluoride from Alkyl Fluoride and Its Substituent Effect . . . . . . . 715--719 Venelin Enchev Tautomerism in 2,2$\prime$-bipyridyl-3,3$\prime$-diol 721--728 Marina Cotta Ramusino and Gianfranco La Manna Ab Initio Study of Lithiated ${N}$-Methylpyridones . . . . . . . . . 729--733 Roman Bo\vca Platinum-Centered Octakis (Triphenylphosphino gold) Clusters: A Relativistic MO Study . . . . . . . . . 735--740 E. F. Sheka and V. D. Khavryutchenko and V. A. Zayetz Computer Modeling of Assembly of Atoms in an Electric Field . . . . . . . . . . 741--755 Andrzej Nowek and Jerzy Leszczy\'nski An ab initio study on HXC(double bond)O \ldots HY molecular complexes (X, Y = F, Cl) . . . . . . . . . . . . . . . . . . 757--766 (or 757--765??) Ye. A. Andreev and I. V. Repyakh Quantum Chemical Study of Self-Organized Water Fractals . . . . . . . . . . . . . 767--773 C. Kozmutza and E. Kapuy and E. M. Evleth and J. Pipek and L. Trezl Application of the Localized Representation for Studying Interaction Energies . . . . . . . . . . . . . . . . 775--780 Carl Trindle and Sambhu Nath Datta Molecular Orbital Studies on the Spin States of Nitroxide Species: Bis- and Trisnitroxymetaphenylene, 1,1-Bisnitroxyphenylethylene, and 4,6-Dimethoxy-1,3-dialkylnitroxybenzenes 781--799 A. Bouferguene and M. Fares and P. E. Hoggan STOP: A Slater-Type Orbital Package for Molecular Electronic Structure Determination . . . . . . . . . . . . . 801--810
Anonymous Diskette Submission Instructions . . . . I Beno\^\it Champagne and Jean-Marie André and Yngve Öhrn Ab Initio Dynamic Polarizabilities of Polymers. I. Hydrogen Chain Models . . . 811--821 Aldo Amore Bonapasta and Lorenzo Pavesi Hydrogen Interaction with Shallow and Deep Centers in GaAs . . . . . . . . . . 823--841 L. Turi Nagy and D. Tunega and M. Li\vska Modeling of Interaction Properties of Surfaces of Phyllosilicates: A Theoretical Forecast of Adsorption Isotherms of Noble Gases at the Talc Surface . . . . . . . . . . . . . . . . 843--849 E. B. Starikov Ab Initio Crystal Orbital Calculations on Three-Dimensional Crystals of Large Bioorganic Molecules and Polymers . . . 851--860 João B. L. Martins and Juan Andrés and Elson Longo and C. A. Taft H2O and H2 Interaction with ZnO Surfaces: A MNDO, AM1, and PM3 Theoretical Study with Large Cluster Models . . . . . . . . . . . . . . . . . 861--870 I. Flamant and D. H. Mosley and J. Delhalle and J. M. André and J. G. Fripiat RHF Ab initio electronic and molecular structures of a (\singlebondBe$_2$ \singlebond)$_\infty$ chain . . . . . . 871--879 David Fuks and Simon Dorfman Phase Diagram of Atom-Vacancy Solid Solution . . . . . . . . . . . . . . . . 881--886 Peter Miku\vsík and \vSte\vepán Pick and Norberto J. Castellani and Pierre Légaré and Claude Demangeat Hydrogen chemisorption on Pt/Ni (111) systems . . . . . . . . . . . . . . . . 887--896 David Fuks and Simon Dorfman Effective Mixing Potentials and Ordering Thermodynamics of Alloys . . . . . . . . 897--901 A. L. Tchougréeff and M. B. Darkhovskii Lattice Relaxation and Order in the Low-Spin to High-Spin Transitions in Molecular Crystals . . . . . . . . . . . 903--912 Irina Repyakh First $\pi$-electron transitions in finite polymethine chains . . . . . . . 913--918 R. F. Bishop and R. G. Hale and Y. Xian A Microscopic Study of the Quantum Critical Behavior of the Spin-1/2 Anisotropic Heisenberg Models . . . . . 919--927 Vincent K. W. Cheng and Michaela Flock and Michael Ramek Ab Initio SCF Structure Investigation of $\beta$-Hydroxypropionic Acid and 3-Aminopropionamide . . . . . . . . . . 929--941 R. Friedemann and C. Breitkopf Theoretical Studies on the Decarboxylation Reaction in Thiamin Catalysis . . . . . . . . . . . . . . . 943--948 Misako Aida and Motohisa Kaneko and Michel Dupuis An Ab Initio MO Study on the Thymine Dimer and Its Radical Cation . . . . . . 949--957 Ji\vrí \vSponer and Pavel Hobza DNA Base Amino Groups and Their Role in Molecular Interactions: Ab Initio and Preliminary Density Functional Theory Calculations . . . . . . . . . . . . . . 959--970 Gianfranco La Manna and Giampaolo Barone The Molecular Structure of ${N}$-Hydroxyurea . . . . . . . . . . . 971--974 Herman J. C. Berendsen and Janez Mavri Approach to Nonadiabatic Transitions by Density Matrix Evolution and Molecular Dynamics Simulations . . . . . . . . . . 975--983
Anonymous Diskette Submission Instructions . . . . XIII Anonymous Volume Table of Contents . . . . . . . . I P. Bracken and J. \vCí\vzek Interpolant Polynomial Technique Applied to the PPP Model. I. Asymptotics for Excited States of Cyclic Polyenes in the Finite Cyclic Hubbard Model . . . . . . 1019--1031 J. \vCí\vzek and P. Bracken Interpolant Polynomial Technique Applied to the PPP Model. II. Testing the Interpolant Technique on the Hubbard Model . . . . . . . . . . . . . . . . . 1033--1048 I. Mayer and Á. Vibók and G. Halász and P. Valiron A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions . . . . . . 1049--1055 F. A. Matsen Spin-free quantum chemistry. XXVI. The Ising, small-bipolaron theory of cuprate superconductivity . . . . . . . . . . . 1057--1066 Alex H. De Vries and Piet Th. Van Duijnen Solvatochromism of the $\pi*\leftarrow n$ transition of acetone by combined quantum mechanical--classical mechanical calculations . . . . . . . . . . . . . . 1067--1076 Marco A. Núñez Asymptotic Behavior of Electron Densities and Computation of One-Electron Properties . . . . . . . . 1077--1096 Katarzyna Tkacz-Smiech and Wieslaw S. Ptak and Andrzej Kolezynski Model Potentials in Studies of Atomic Electron Density Distribution . . . . . 1097--1106 De-Cai Fang and Xiao-Yuan Fu Ab initio studies on the mechanism of the fluoroketene-imine cycloaddition reaction: Via a \em gauche or \em trans intermediate . . . . . . . . . . . . . . 1107--1114 M. Berrondo and J. F. Rivas-Silva Cluster models of ionic crystals: Band gaps . . . . . . . . . . . . . . . . . . 1115--1119 K. D. Schierbaum and Wei-Xing Xu The electronic structure of intrinsic defects at TiO$_2$ (110) surfaces: An ab initio molecular orbital study . . . . . 1121--1129 G. C. Schatz and M. A. Ratner and K. B. Whaley Quantum Mechanics in Chemistry . . . . . 1131 Anonymous Volume Title Page . . . . . . . . . . . 1135
Anonymous Diskette Submission Instructions . . . . I S. Adhikari and D. N. Nath and S. P. Bhattacharyya Generalized Rabi Oscillations in a Three-Level Metastable System Under Periodic and Quasiperiodic Perturbations 3--10 J. C. Angulo and R. J. Yañez and J. S. Dehesa and E. Romera Monotonicity Properties of the Atomic Charge Density Function . . . . . . . . 11--21 E. Ley-Koo and S. Mateos-Cortés and G. Villa-Torres Vibrational-Rotational Levels and Franck--Condon Factors of Diatomic Molecules via Morse Potentials in a Box 23--28 Charu A. Chandrasekher and K. S. Griffith and Gregory I. Gellene Symmetry breaking and electron correlation in O$_2^-$, O$_2$, and O$_2^+$: A comparison of coupled cluster and quadratic configuration interaction approaches . . . . . . . . . . . . . . . 29--39 Branko S. Jursic A Study of Nitrogen Oxides by Using Density Functional Theory and Their Comparison with Ab Initio and Experimental Data . . . . . . . . . . . 41--46 Stanislav Böhm and Diana Antipova and Josef Kuthan Methanediol Decomposition Mechanisms: A Study Considering Various Ab Initio Approaches . . . . . . . . . . . . . . . 47--55 A. K. Chandra and V. Sreedhara Rao Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction H $+$ H$_2$ $\rightarrow$ H$_2$ $+$ H . . . . . . . 57--65 A. L. Tchougréeff Quantum Mechanical Models for Organometallic Reactivity . . . . . . . 67--84 G. Dive and D. Dehareng and D. Peeters Proposition for the Acylation Mechanism of Serine Proteases: A One-Step Process? 85--107 Fernando Bernardi and Andrea Bottoni and Rita Casadio and Piero Fariselli and Adelio Rigo An Ab Initio Study of the Dioxygen Binding Site of Hemocyanin: A Comparison Between CASSCF, CASPT2, and DFT Approaches . . . . . . . . . . . . . . . 109--119
Anonymous Diskette Submission Instructions . . . . I Brett I. Dunlap Accurate Density Functional Calculations on Large Systems . . . . . . . . . . . . 123--132 James J. P. Stewart Application of Localized Molecular Orbitals to the Solution of Semiempirical Self-Consistent Field Equations . . . . . . . . . . . . . . . 133--146 Christoph Van Wüllen On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls . . . . . . . 147--152 Gérald Monard and Michel Loos and Vincent Théry and Kristofor Baka and Jean-Louis Rivail Hybrid Classical Quantum Force Field for Modeling Very Large Molecules . . . . . 153--159 A. V. Soudackov and A. L. Tchougréeff and I. A. Misurkin Ground-state multiplicities and d-d excitations of transition-metal complexes by effective Hamiltonian method . . . . . . . . . . . . . . . . . 161--173 G. M. Zhidomirov and N. U. Zhanpeisov and I. L. Zilberberg and I. V. Yudanov On Some Ways of Modifying Semiempirical Quantum Chemical Methods . . . . . . . . 175--184 G. Seifert and D. Porezag and Th. Frauenheim Calculations of Molecules, Clusters, and Solids with a Simplified LCAO-DFT-LDA Scheme . . . . . . . . . . . . . . . . . 185--192 Agnes Derecskei-Kovacs and Dennis S. Marynick Nonempirical wave functions for very large molecules. I. The PRDDO/M method 193--202 W. A. De Jong and W. C. Nieuwpoort Relativity and the Chemistry of UF$_6$: A Molecular Dirac--Hartree--Fock-CI Study . . . . . . . . . . . . . . . . . 203--216
Anonymous Diskette Submission Instructions . . . . I Lorenzo Pisani and Laurent De Windt and Enrico Clementi Comments on the Topic ``Computation of Large Molecules'' . . . . . . . . . . . 219--240 Anna Maria Ferrari and Gianfranco Pacchioni Size and Shape Dependence of the Electrostatic Potential in Cluster Models of the MgO (100) Surface . . . . 241--250 Georg Jansen and François Colonna and János G. Ángyán Mixed Quantum-Classical Calculations on the Water Molecule in Liquid Phase: Influence of a Polarizable Environment on Electronic Properties . . . . . . . . 251--265 Jerome Devemy and Marie-Madeleine Rohmer and Marc Benard and Rene Ernenwein Standard and Direct Methods in Ab Initio Hartree--Fock Calculations: Application to Polyoxometallates, Organometallic Clusters, and Polypeptides . . . . . . . 267--281 Karl Jug Extension of Semiempirical Methods to Simulation of Surfaces . . . . . . . . . 283--295 P. Reinhardt and B. A. Heß and M. Causá Electronic and Geometrical Structure of Bulk Rutile Studied with Hartree--Fock and Density Functional Methods . . . . . 297--306 Jean-Louis Calais Finite and Extended Systems . . . . . . 307--313 E. J. Weniger Nonlinear Sequence Transformations: A Computational Tool for Quantum Mechanical and Quantum Chemical Calculations . . . . . . . . . . . . . . 319
Anonymous Diskette Submission Instructions . . . . I Á. Nagy and Robert G. Parr Information Entropy as a Measure of the Quality of an Approximate Electronic Wave Function . . . . . . . . . . . . . 323--327 J. Schirmer and F. Mertins Size Consistency of an Algebraic Propagator Approach . . . . . . . . . . 329--339 Philippe Durand and Ivana Paidarová Convergence studies in the theory of effective Hamiltonians . . . . . . . . . 341--350 Carsten P. Byrman and Joop H. van Lenthe A Valence Bond Study of the Oxygen Molecule . . . . . . . . . . . . . . . . 351--360 Miquel Sol\`a and Jordi Mestres and Josep M. Oliva and Miquel Duran and Ramon Carbó The Use of Ab Initio Quantum Molecular Self-Similarity Measures to Analyze Electronic Charge Density Distributions 361--372 Kleber C. Mundim and Constantino Tsallis Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing . . . . . . . . . . . . . . . 373--381 M. Thiagarajan and K. Iyakutti and E. Palaniyandi and M. Mahendran Electronic Structure of Al, P, S, and Cl Impurities in Silicon . . . . . . . . . 383--388 Rita Kakkar and Bhabani S. Padhi C$_3$ H$_4$: Theoretical study of structures and stabilities of isomers 389--398 M. L. Senent Symmetry Properties of Inversion-Bending Hamiltonian of Dimethyl-Amine . . . . . 399--406 Yoshito Shuto Quadratic Hyperpolarizabilities of Nitro-Substituted Pseudo-Linear Dye Molecules with Ethylenic and Azo Bridges 407--418 Patrick Azavant and Albert Lichanot and Michel Rerat and Cesare Pisani A Quantum-Mechanical Calculation of the Dynamic Structure Factors of Magnesium Difluoride . . . . . . . . . . . . . . . 419--429
Anonymous Diskette Submission Instructions . . . . I Gardo Garnet Blado Supersymmetric Treatment of a Particle Subjected to a Ring-Shaped Potential . . 431--439 G. E. Rudin and M. Gadella Resonant Branch Cuts in a Generalized Friedrichs Model . . . . . . . . . . . . 441--451 D. \vSatkovskien\.e and V. Gineityt\.e The application of the density matrix method for the investigation of the trans-effect of heteroatom in $\sigma$-electron systems . . . . . . . 453--459 Yu. G. Khait and A. S. Averyanov Theoretical study of the external electric field effect on the HeH$_2$ (2$^1A\prime$) metastable state . . . . 461--469 K. Ro\'sciszewski Simple Empirical Formulas and Good Quality Estimations for Electron Correlation Energies of Molecules and Molecular Clusters: First-Row Atom Molecules . . . . . . . . . . . . . . . 471--485 Pavol Ba\vnacký and Michal Svr\vcek and Vojtech Szöcs Effect of Nonadiabaticity on the Fermi-Edge Photoemission and Tunneling Spectra of Superconductors . . . . . . . 487--496 E. B. Starikov Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. I. Sodium mononucleotide crystallohydrates . . . . 497--515 Sven Larsson and Lucia Rodriguez-Monge Conductivity in Polyacetylene. II. Ab Initio and Tight-Binding Calculations of Soliton Structure and Reorganization Energy in Ordered and Disordered Structures . . . . . . . . . . . . . . . 517--532 Siegmund Brandt and Hans Dieter Dahmen and H. Carlsen The Picture Book of Quantum Mechanics, 2nd ed . . . . . . . . . . . . . . . . . 533 M. P. Silverman and E. Sjoqvist More than One Mystery: Explorations in Quantum Interference . . . . . . . . . . 535
Anonymous Diskette Submission Instructions . . . . IX Anonymous Volume Table of Contents . . . . . . . . I C. J. Ballhausen Overture . . . . . . . . . . . . . . . . 539 Jean-Louis Calais Wavelets --- Something for Quantum Chemistry? . . . . . . . . . . . . . . . 541--548 Per-Olov Löwdin Some Comments on the Properties of Unitary Transformations on Linear Spaces Having an Indefinite Metric and the Connection with the Theory of Spin . . . 549--568 R. F. O'Connell Dissipative and Fluctuation Phenomena in Quantum Mechanics with Applications . . 569--581 Yngve Öhrn and Juan Oreiro and Erik Deumens Bond Making and Bond Breaking in Molecular Dynamics . . . . . . . . . . . 583--591 Stuart A. Rice and Meishan Zhao New Approaches to a Classical Theory of Unimolecular Reaction Rate . . . . . . . 593--635 C. R. Sarma and M. A. H. Ahsan and Sten Rettrup A Graphical Approach to Permutation Group Representations for Many-Electron Systems . . . . . . . . . . . . . . . . 637--643 Brian T. Sutcliffe The Development of the Idea of a Chemical Bond . . . . . . . . . . . . . 645--655 R. Stephen Berry Many-dimensional potential surfaces: What they imply and how to think about them . . . . . . . . . . . . . . . . . . 657--670 F. Albert Cotton and Xuejun Feng Electronic Structure and Metal-Metal Interaction in Edge- and Face-Sharing Bioctahedral Compounds of Molybdenum . . 671--680 Ross M. Dickson and Tom Ziegler A Density Functional Study of the Electronic Spectrum of Permanganate . . 681--687 Osvaldo Goscinski and Lotten Hägg The Maximum Entropy Method and Relaxation for Multiple Collisions Involving Highly Charged Ions . . . . . 689--698 Elliott H. Lieb and Bruno Nachtergaele Bond Alternation in Ring-Shaped Molecules: The Stability of the Peierls Instability . . . . . . . . . . . . . . 699--706 Joel F. Liebman and Per N. Skancke Evaluation of Strain in Heterosiliranes: Systematics, Surprises, and Problems . . 707--715 Michael Springborg Transfer Matrices, Band Structures, and Localized Orbitals in Quasi-One-Dimensional Systems . . . . . 717--731 Anonymous Volume Title Page . . . . . . . . . . . 733
Anonymous Diskette Submission Instructions . . . . I Antonios G. Koures and Frank E. Harris Improved Correlation Energy Functional 3--6 A. V. Stepanov and V. L. Tavgin Development of the Activation Process Model: Compensation Effect . . . . . . . 7--14 Zhi He and Dieter Cremer Sixth-order many-body perturbation theory. I. Basic theory and derivation of the energy formula . . . . . . . . . 15--29 Zhi He and Dieter Cremer Sixth-order many-body perturbation theory. II. Implementation and application . . . . . . . . . . . . . . 31--55 Zhi He and Dieter Cremer Sixth-order many-body perturbation theory. III. Correlation energies of size-extensive MP6 methods . . . . . . . 57--69 Zhi He and Dieter Cremer Sixth-order many-body perturbation theory. IV. Improvement of the Mòller--Plesset correlation energy series by using Padé, Feenberg, and other approximations up to sixth order . . . . 71--95
Anonymous Diskette Submission Instructions . . . . I Honggang Zhao and Yin Wang Calculation of the Coefficients of the Characteristic Polynomial from Its Subgraphs . . . . . . . . . . . . . . . 97--102 David M. Bishop and Janusz Pipin High-Order Multipolar Hyperpolarizabilities with Imaginary Frequency for H and He . . . . . . . . . 103--108 S. Adhikari and P. Dutta and S. P. Bhattacharyya Applications of a Local Grid Method for Modeling Chemical Dynamics at a Mean-Field Level . . . . . . . . . . . . 109--117 G. Corongiu and D. Estrin and G. Murgia and L. Paglieri and L. Pisani and G. Suzzi Valli and J. D. Watts and E. Clementi Revisiting the potential energy surface for [H$_3$N $\cdots$ HCl]: An ab initio and density functional theory investigation . . . . . . . . . . . . . 119--134 Jonathan D. Wright and Christopher A. Reynolds Energetics of Reactions Involving Radical Species in Solution: Calculation of Relative Electrode Potentials for Nitroimidazoles Using Density Functional and Continuum Methods . . . . . . . . . 135--145 Sambhu N. Datta and Buddhadeb Mallik Transport of Excitation Energy in a Three-Dimensional Doped Molecular Crystal. IV. Fourth-Order Propagation, Exciton Clothing, and Exciton Diffusion 147--165 John O. Morley A Theoretical Analysis of the Structure and Electronic Properties of 2-Nitrophenylcyanate and 2-Nitrophenylthiocyanate . . . . . . . . 167--172
Anonymous Diskette Submission Instructions . . . . I Shi-Jun Zhong and Yin-Gui Wang and Qian-Er Zhang Real Irreducible Tensorial Sets . . . . 173--182 H. Ta\cseli and R. Eid Eigenvalues of the Two-Dimensional Schrödinger Equation with Nonseparable Potentials . . . . . . . . . . . . . . . 183--201 Ruiqin Zhang Improved Scheme to Solve the Atomic Schrödinger Equation in Hyperspherical Coordinates . . . . . . . . . . . . . . 203--207 Kazuhiro Ishida ACE Algorithm for the Rapid Evaluation of the Electron-Repulsion Integral over Gaussian-Type Orbitals . . . . . . . . . 209--218 K. Bhattacharyya and R. K. Pathak Degeneracy in One Dimension: Role of Singular Potentials . . . . . . . . . . 219--226 Giuseppe Buemi Conformational Analysis and Rotation Barriers of 2-Aminoethanethiol and 2-Aminoethanol: An Ab Initio Study . . . 227--237 K. Jankowski and P. Malinowski Application of the valence-universal coupled-cluster method based on various model spaces. II. Nonstandard solutions for Be . . . . . . . . . . . . . . . . . 239--249 G. P. Das and A. T. Yeates Transport of solitons in trans-polyacetylene . . . . . . . . . . 251--257 J. H. Seminario and P. Politzer and S. B. Trickey Modern Density Functional Theory --- A Tool for Chemistry, Vol 2 in the series ``Theoretical and Computational Chemistry'' . . . . . . . . . . . . . . 259
Anonymous Diskette Submission Instructions . . . . I Marius Schmidt and Fritz Parak and Giorgina Corongiu Density Distributions in the Water Shell of Myoglobin . . . . . . . . . . . . . . 263--269 K. Blumhagen and I. Muegge and E. W. Knapp Diffusion of Two Different Water Models and Thermal Conductivity in a Protein-Water System . . . . . . . . . . 271--279 Bernard Alpert and Véronique Le Tilly and Serge Pin and Olivier Sire and Christian Zentz Do the Hemeproteins Behave as a Dissipative Structure? . . . . . . . . . 281--289 David Fushman and Rüdiger Weisemann and Harald Thüring and Oliver Ohlenschläger and Heinz Rüterjans Backbone Dynamics of Proteins Studied by Two-Dimensional Heteronuclear NMR Spectroscopy and Molecular Dynamics Simulations . . . . . . . . . . . . . . 291--300 H. Gilch and R. Schweitzer-Stenner and W. Dreybrodt and M. Leone and A. Cupane and L. Cordone Conformational Substates of the Fe$_2^+$-His F$_8$ Linkage in Deoxymyoglobin and Hemoglobin Probed in Parallel by the Raman Band of the Fe-His Stretching Vibration and the Near-Infrared Absorption Band III . . . 301--313 Lorna J. Smith and Christopher M. Dobson NMR and Protein Dynamics . . . . . . . . 315--332 Nad\`ege Jamin and Véronique Le Tilly and Loussinee Zargarian and Anne Bostad and Iris Besançon-Yoshpe and Pierre-Noël Lirsac and Odd S. Gabrielsen and Flavio Toma Preliminary Investigation of the Interaction Between the R2R3 DNA Binding Domain of the Oncoprotein c-Myb and DNA Fragments . . . . . . . . . . . . . . . 333--341 Giuseppe Saba and Mariano Casu and Adolfo Lai Application of quadrupolar $^{131}$Xe-NMR relaxation to the study of macromolecular systems . . . . . . . 343--348
Anonymous Diskette Submission Instructions . . . . I Fabio E. Penotti Generalization of the Optimized-Basis-Set Multi-Configuration Spin-Coupled Method for the Ab Initio Calculation of Atomic and Molecular Electronic Wave Functions . . . . . . . 349--378 Zbigniew Zimpel and Paul G. Mezey A Topological Analysis of Molecular Shape and Structure . . . . . . . . . . 379--390 Loudon Campbell and F. A. Matsen The Ising Free-Energy Functional . . . . 391--400 John O. Morley Calculation of the Frequency-Dependent Hyperpolarizability of Donor-Acceptor Azabutadienes . . . . . . . . . . . . . 401--407 Jean-François Gal and Ilmar Koppel and Riho Kurg and Pierre-Charles Maria PM3 Semiempirical Calculations of Lithium-Cation and Proton Affinities for XYZPO and XYSO$_2$ Compounds . . . . . . 409--420 Song Ye and Shushan Dai Ab initio study on the reaction of Y$^+$ + NH$_3\rightarrow$Y$^+$ NH + H$_2$ . . 421--426
Anonymous Diskette Submission Instructions . . . . VII Anonymous Volume Table of Contents . . . . . . . . I Robert Bergström and Sten Lunell and Leif A. Eriksson Comparative Study of DFT Methods Applied to Small Titanium/Oxygen Compounds . . . 427--443 Joel M. Cohen and David Z. Goodson Unified Approach to Molecular Structure and Molecular Vibrations . . . . . . . . 445--456 H. Kawabe and H. Nagao and K. Nishikawa Path Integral Formulation for Many-Electron System . . . . . . . . . . 457--469 A. I. Panin and K. V. Simon Configuration Interaction Spaces with Arbitrary Restrictions on Orbital Occupancies . . . . . . . . . . . . . . 471--475 T. E. Simos and G. Tougelidis A Variable-Step Algorithm for Computing Eigenvalues of the Radial Schrödinger Equation . . . . . . . . . . . . . . . . 477--485 Yu-Nung Su and Ming-Sung Tsai and San-Yan Chu H$^+$, Li$^+$, and Na$^+$ Affinity Study of N$_2$, P$_2$, and Their Isoelectronic Species . . . . . . . . . . . . . . . . 487--493 Branko S. Jursic and Robin M. Martin Calculation of Bond Dissociation Energies for Oxygen Containing Molecules by Ab Initio and Density Functional Theory Methods . . . . . . . . . . . . . 495--501 F. Iachello and R. D. Levine and J. Linderberg Algebraic Theory of Molecules . . . . . 503 R. J. Gdanitz and R. Rohse A Formulation of Multiple-Reference CI with Terms Linear in the Interelectronic Distances. II. An Alternative Ansatz . . 505 Anonymous Volume Title Page . . . . . . . . . . . 507
Anonymous Diskette Submission Instructions . . . . I D. Cook and B. T. Sutcliffe Roy McWeeny . . . . . . . . . . . . . . 1 Roy McWeeny Inside Story --- Some Scientific Reminiscences . . . . . . . . . . . . . 3--19 Harjinder Singh and N. Sukumar and B. M. Deb ``Atom'' as a Complex System: One- and Two-Dimensional Cellular Automata Simulations . . . . . . . . . . . . . . 21--28 V. G. Zakrzewski and J. V. Ortiz and Jeffrey A. Nichols and Dodi Heryadi and Danny L. Yeager and Joseph T. Golab Comparison of Perturbative and Multiconfigurational Electron Propagator Methods . . . . . . . . . . . . . . . . 29--36 Norman Anderson and Brian T. Sutcliffe The Nuclear Motion Hamiltonian for a Tetratomic Molecule Considered as a Combination of an Atom and a Triatom . . 37--46 S. Wilson Distributed Basis Sets of $s$-Type Gaussian Functions for Molecular Electronic Structure Calculations: Applications of the Gaussian Cell Model to One-Electron Polycentric Linear Molecular Systems . . . . . . . . . . . 47--57 P. E. John and R. B. Mallion Calculating the Number of Spanning Trees in a Labeled Planar Molecular Graph Whose Inner Dual is a Tree . . . . . . . 59--66 A. T. Amos Bond Properties Using a Modern Version of the Drude Model . . . . . . . . . . . 67--74 Robert Ponec and Karl Jug Population Analysis of Pair Densities: A New Way of Visualization of Molecular Structure . . . . . . . . . . . . . . . 75--82 S. Huzinaga The Ab Initio Model Potential Method and the Optimized Orbitals for the Multiconfiguration Self-Consistent-Field -- Configuration Interaction Approach 83--90 Sten Rettrup and Ruben Pauncz Representations of the Symmetric Group Generated by Projected Spin Functions: A Graphical Approach . . . . . . . . . . . 91--98 D. Rees and G. G. Hall Localized Functions on a Sphere . . . . 99--108 David A. Micha Time-Evolution of Multiconfiguration Density Functions Driven by Nuclear Motions . . . . . . . . . . . . . . . . 109--118 Cleanthes A. Nicolaides The State-Specific Approach to the Solution of Problems of Electronic Structure and Dynamics Involving Excited States . . . . . . . . . . . . . . . . . 119--129 C. Valdemoro Contracting and Calculating Traces Over the $N$-Electron Space: Two Powerful Tools for Obtaining Averages . . . . . . 131--139 Giuseppe Del Re Charge Transfer Between a Molecule and an Infinite Electron Reservoir in the MO Scheme . . . . . . . . . . . . . . . . . 141--146 C. R. Sarma and M. A. H. Ahsan Electron Correlation Studies: Rumer Basis Approach . . . . . . . . . . . . . 147--156 E. Gianinetti and M. Raimondi and E. Tornaghi Modification of the Roothaan Equations to Exclude BSSE from Molecular Interaction Calculations . . . . . . . . 157--166 Renzo Cimiraglia Many-body multireference Mòller--Plesset and Epstein--Nesbet perturbation theory: Fast evaluation of second-order energy contributions . . . . . . . . . . . . . 167--171 Carol A. Baxter and David B. Cook Molecular Fragments and the Hybrid Basis 173--183 Jacek Karwowski and Dorota Bielínska-Wa\.z and Jacek Jurkowski Eigenvalues of Model Hamiltonian Matrices from Spectral Density Distribution Moments: The Heisenberg Spin Hamiltonian . . . . . . . . . . . . 185--193 G. Berthier and M. Defranceschi and G. Tsoucaris Note on Origin-Shift Invariants and Phase Constraints for Momentum Space Wave Functions . . . . . . . . . . . . . 195--199 John Avery and Tom Bòrsen Hansen A Momentum-Space Picture of the Chemical Bond . . . . . . . . . . . . . . . . . . 201--211 R. D. Poshusta and D. B. Kinghorn Density Matrices for Correlated Gaussians: Helium and Dipositronium . . 213--224 M. Raimondi and M. Sironi and J. Gerratt and D. L. Cooper Optimized Spin-Coupled Virtual Orbitals 225--233 Werner Kutzelnigg and Stefan Vogtner Extremal Electron Pairs . . . . . . . . 235--248 Paolo Lazzeretti and Riccardo Zanasi Molecular Magnetic Properties via Formal Annihilation of Paramagnetic Contribution to Electronic Current Density . . . . . . . . . . . . . . . . 249--259 Atri Mukhopadhyay On a General System-Partitioning in the Many-Electron Correlation Problem . . . 261--271 William H. Adams On the Limits of Validity of the Symmetrized Rayleigh--Schrödinger Perturbation Theory . . . . . . . . . . 273--285 Masataka Nagaoka and Naoto Yoshida and Tokio Yamabe On the Equivalence Between the Microscopic Frictional Theory and Transition-State Theory . . . . . . . . 287--295 R. Cammi and J. Tomasi Time-Dependent Variational Principle for Nonlinear Hamiltonians and Its Application to Molecules in the Liquid Phase . . . . . . . . . . . . . . . . . 297--306 N. H. March Momentum and Position Space Densities in Many-Electron Systems . . . . . . . . . 307--320 P. L. Nordio and A. Polimeno Classical Description of Activated Conformational Processes in Molecular Systems Coupled to Solvent Degrees of Freedom . . . . . . . . . . . . . . . . 321--329 Eugene S. Kryachko Lagrangian many-electron molecular dynamics --- A modern tool for attacking the chemical bond: The physics behind the equations . . . . . . . . . . . . . 331--346 R. Chaudhuri and B. Datta and K. Das and D. Mukherjee A Spin-Adapted Coupled-Cluster Based Linear Response Theory for Double Ionization Potentials . . . . . . . . . 347--358 S. L. Altmann Clifford Algebra, Symmetries, and Vectors . . . . . . . . . . . . . . . . 359--372 R. F. W. Bader and T. A. Keith Use of Electron Charge and Current Distributions in the Determination of Atomic Contributions to Magnetic Properties . . . . . . . . . . . . . . . 373--379 Aparna Chakrabarti and S. Ramasesha Properties of the Low-Lying Electronic States of Phenanthrene: Exact PPP Results . . . . . . . . . . . . . . . . 381--391 Terence P. Cunningham and David L. Cooper and Joseph Gerratt and Peter B. Karadakov and Mario Raimondi Chemical Bonding in Oxohalides of Hypercoordinate Nitrogen and Phosphorus 393--400 Hiroshi Fujimoto and Ken Sakata and Kenichi Fukui Transient Bonds and Chemical Reactivity of Molecules . . . . . . . . . . . . . . 401--408 I. Cacelli and R. Moccia Differential Photoionization Cross Section Calculations for HI Using the Random-Phase Approximation with $L^2$ Basis Functions . . . . . . . . . . . . 409--419 Robert C. Morrison and Wei Tong and Orville W. Day Jr. Chemical Bonding in the Hydrogen Molecule . . . . . . . . . . . . . . . . 421--431 Clarissa O. Da Silva and Fábio Eduardo C. Teixeira and José André T. Azevedo and Edilson C. Da Silva and Marco Antonio Chaer Nascimento Theoretical Characterization of the Ground State of the Alkaline-Earth Monocarbides: Ordering of the Two Lower-Lying States of the BeC, MgC, and CaC Molecules . . . . . . . . . . . . . 433--438 Hartmut Schmider and Jens Peder Dahl Nodal Structure of the Electronic Wigner Function of Many-Electron Atoms and Molecules . . . . . . . . . . . . . . . 439--452 I. Ròeggen and J. Almlöf Interatomic potential for the $X^1\Sigma^+_g$ state of Be$_2$ . . . . 453--466 Riccardo Tarroni and Paolo Palmieri and Pavel Rosmus On the Lowest Electronic States of the C$_2$F Radical . . . . . . . . . . . . . 467--473 Ugo T. Lamanna and Nicola Durante and Carla Guidotti and Giovanni P. Arrighini Generalized Oscillator Strengths of Polyatomic Molecules. II. NH$_3$ . . . . 475--486 Micha\l Jaszu\'nski and Antonio Rizzo MCSCF Calculation of the Frequency-Dependent Hyperpolarizability of the Lithium Atom . . . . . . . . . . 487--492 Yves G. Smeyers and A. González-Guerra and J. Martín-González and P. Fernández-Serra A Study of the Molecular Orbital Localization into an Extended Hartree--Fock Approach: Application to the BeH$_2$ Ground State . . . . . . . . 493--504 Michael J. Bearpark and Fernando Bernardi and Massimo Olivucci and Michael A. Robb Potential Energy Surfaces of Pseudoaromatic Molecules: An MMVB and CASSCF Study of Pentalene . . . . . . . 505--512 Xiangzhu Li and Josef Paldus Bond Length Alternation in Cyclic Polyenes. VII. Valence Bond Theory Approach . . . . . . . . . . . . . . . . 513--527 W. T. Raynes and M. Nightingale Calculation of $^{13}$C shielding of the isotopomers CH$_3$Cl, CH$_2$DCl, CHD$_2$Cl, and CD$_3$Cl . . . . . . . . 529--534 Pratim K. Chattaraj and Swapan K. Ghosh and Shubin Liu and Robert G. Parr Exchange-Correlation Potential and Excited-State Density Functional Theory 535--543 Peter B. Karadakov and Joseph Gerratt and David L. Cooper and Mario Raimondi and Maurizio Sironi Modern Valence-Bond Description of the Electronic Structure of Benzocyclobutadiene . . . . . . . . . . 545--552 Richard D. Harcourt Increased-Valence Structures and Hypervalent Molecules . . . . . . . . . 553--566 Tor Dahl and Per N. Skancke Structural Aspects of a Possible Transannular Interaction in Silatranes and Azasilatranes: An Ab Initio Study 567--578 Peter T. Measures and Neil L. Allan and David L. Cooper Momentum-space electron densities --- localized orbitals in hydrocarbons, boranes, and transition metal complexes 579--592 F. A. Gianturco and M. P. De Lara-Castells Stability and Structure of Rare-Gas Ionic Clusters Using Density Functional Methods: A Study of Helium Clusters . . 593--608 Erich Steiner and Patrick W. Fowler Ring Currents in Aromatic Hydrocarbons 609--617 Luis Seijo and Zoila Barandiarán Applications of the Group-Function Theory to the Field of Materials Science 617--636
Anonymous Diskette Submission Instructions . . . . I I. I. Guseinov and Aslan \.Ili\textperiodcenteredk and S. I. Allahverdiyev On the Evaluation of Overlap Integrals with the Same Screening Parameters of Slater-Type Orbitals Using Binomial Coefficients . . . . . . . . . . . . . . 637--640 H. Ta\cseli Accurate Lower and Upper Bounds of the Energy Spectrum for the Asymmetrical Two-Well Potentials . . . . . . . . . . 641--648 Stanislav Böhm and Diana Antipova and Josef Kuthan A Study of Methanetriol Decomposition Mechanisms . . . . . . . . . . . . . . . 649--655 C. Tavard and B. Najjari Importance of Angular and Radial Electron Correlations in First Born (e,2e) Spectroscopies of Heliumlike Targets . . . . . . . . . . . . . . . . 657--665 P. Cassam-Chena\"\i and S. K. Wolff and G. S. Chandler and B. N. Figgis Ensemble-representable densities for atoms and molecules. II. Application to CoCl$_4^{2-}$ . . . . . . . . . . . . . 667--680 P. C. Chen Absorption Maxima Study of Chromophores of Indigoid Dyes . . . . . . . . . . . . 681--687 Marcus V. Mesquita and Áurea R. Vasconcellos and Roberto Luzzi Near Dissipationless Coherent Excitations in Biosystems . . . . . . . 689--697 C. Gopi Mohan and Anil Kumar and P. C. Mishra An Optimized Approach to Compute Hybridization Displacement Charge and a Study of Its Effects on Electrostatic Potentials of Some Biologically Important Molecules . . . . . . . . . . 699--708 E. Lippert and J. D. Macomber and L. J. Dunne Dynamics During Spectroscopic Transitions-Basic Concepts . . . . . . . 709 D. A. Micha \em Statistical Mechanics and Thermodynamics, Claude Garrod . . . . . 711 M. A. El-Sayed and I. Tanaka and Y. Molin and J. L. Krause Ultrafast Processes in Chemistry and Photobiology . . . . . . . . . . . . . . 713
Anonymous Diskette Submission Instructions . . . . I--I V. Gineityte An Alternative Way of Solving Secular Equations for the Hamiltonian Matrices of Regular Quasi-One-Dimensional Systems 717--729 Jun Maki and Hiroya Yamagishi and Takeshi Noro and Fukashi Sasaki and Yuicihi Yamamoto New ``Localized Orbitals'' Appropriate for Post-Hartree--Fock Calculations . . 731--742 V. Gineityte Secular Polynomials for Chemical Graphs of Alkanes in Terms of Atoms and Bonds and Their Spectral Properties . . . . . 743--752 Georg Schreckenbach and Tom Ziegler The Calculation of NMR Shielding Tensors Based on Density Functional Theory and the Frozen-Core Approximation . . . . . 753--766 Maria Alfredsson and Lars Ojamäe and K. G. Hermansson A Comparison of Hartree--Fock, MP2, and DFT Results for the HCN Dimer and Crystal . . . . . . . . . . . . . . . . 767--778 Thomas R. Cundari and Scot Curtiss Substituent Effects on Methane Activation and Elimination by High-Valent Zr Complexes . . . . . . . . 779--788 H. O. Karlsson \em Frontiers of Chemical Dynamics. Edited by E. Yurtsever . . . . . . . . . 789 R. Bergström \em Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Edited by S. R. Langhoff . . . 791
Anonymous Diskette Submission Instructions . . . . I--I David B. Cook Virtual Orbitals . . . . . . . . . . . . 793--801 Stuart M. Rothstein Valence Energy in Variational Monte Carlo: CuH Dissociation Energy . . . . . 803--808 Roberto Nada and John B. Nicholas and Maureen I. McCarthy and Anthony C. Hess Basis Sets for Ab Initio Periodic Hartree--Fock Studies of Zeolite/Adsorbate Interactions: He, Ne, and Ar in Silica Sodalite . . . . . . . 809--820 Márcio H. F. Bettega and Alexandra P. P. Natalense and Marco A. P. Lima and Luiz G. Ferreira Note on the Generation of Gaussian Bases for Pseudopotential Calculations . . . . 821--824 Jayanta Sarkar and Asok K. Mukherjee Factorization of Interaction Graphs with $n$-fold Symmetry: Some Applications in PPP Calculation and Molecular Vibrational Analysis . . . . . . . . . . 825--832 Shi-Jun Zhong and Yin-Gui Wang and Qian-Er Zhang Symmetry Reduction of the Matrix Elements of a Two-Particle Operator . . 833--841 Andrei V. Scherbinin and Vladimir I. Pupyshev and Nikolai F. Stepanov On the use of multipole expansion of the Coulomb potential in quantum chemistry 843--852 Wei-Xing Xu Parallel Electron Correlation Effect and Fermi Hole Structure . . . . . . . . . . 853--857 Matthias Mann and Jürgen Fabian Ab Initio MO Calculations on 1,2-Dithietes and Valence Isomers . . . 859--874 M. Kohout and A. Savin Atomic Shell Structure and Electron Numbers . . . . . . . . . . . . . . . . 875--882 Alain Cartier and Marilia T. C. Martins-Costa and Daniel Rinaldi Computation of Electronic Molecular Polarizabilities by a Variational Method at the CISD Level . . . . . . . . . . . 883--895 Jian-Yun Fang and Colin Thomson Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. II. Ab initio studies on the second stable conformations . . . . . . 897--909 N. Vancampenhout and G. Dive and D. Dehareng Energetic and Conformational Study of Four Benzylimidazole Compounds with $\alpha 2$ Agonist Profile: The Mivazerol and Three Methylated Derivatives . . . . . . . . . . . . . . 911--930 A. Baeten and F. De Proft and P. Geerlings Proton Affinity of Amino Acids: Their Interpretation with Density Functional Theory-Based Descriptors . . . . . . . . 931--939 E. Deumens Quaternionic Quantum Mechanics and Quantum Fields. By Stephen L. Adler . . 941
Xiaofeng Guo and M. Randi\'c and D. J. Klein Analytical Expressions for the Count of LM-Conjugated Circuits of Benzenoid Hydrocarbons . . . . . . . . . . . . . . 943--958 Bruce E. Sagan and Yeong-Nan Yeh and Ping Zhang The Wiener Polynomial of a Graph . . . . 959--969 J. Planelles and C. Zicovich-Wilson and W. Jaskólski and A. Corma Semiempirical Hamiltonians for Spatially Confined $\pi$-Electron Systems . . . . 971--981 Britt Friis-Jensen and Sten Rettrup Spin-free approach for evaluation of electronic matrix elements using character operators of ${\cal {L}_N}$ 983--991 F. Rajadell and J. Planelles and W. Jaskólski and C. Zicovich-Wilson Selection of Basis Sets for Atoms and Molecules in Cavities . . . . . . . . . 993--999 W. Ungier and M. Suffczýnski A Simple Method of Treating Integrals Containing Hylleraas--Ore Molecular Functions . . . . . . . . . . . . . . . 1001--1005 Andrzej Nowek and Jerzy Leszczýnski Post-Hartree--Fock and DFT level studies on the Cl$_2$ CO \ldots Cl$_2$ complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies . . . . . . . . . . . . . . . . 1007--1013 Anibal Sierraalta and Fernando Ruette The Laplacian of the Electronic Density at the Valence-Shell Charge Concentration (VSCC): A Comparative Study of Effective Core Potential and Full-Electron Calculations in Mo Compounds. II . . . . . . . . . . . . . 1015--1026 J. Wasilewski and S. Zelek and Ma\lgorzata Wierzbowska Modifications of Virtual Orbitals in the Limited CI Calculations for Electron-Rich Molecules . . . . . . . . 1027--1036 Fu-Jiang Ding and Liang-Fu Zhang Gauche Effect and PM3 Calculation of Open-Chain Polyphosphorus Hydrides . . . 1037--1044 S. N. Datta and D. Tandon and B. Mallik Transfer of Excitation Energy in a Three-Dimensional-Doped Molecular Crystal. V. Self-Consistency of the Temporal Processes Involved in Energy Transfer in Photosynthetic Units . . . . 1045--1055 Li Ming Role of the Oxygen Content in TlBa$_{1.2}$La$_{0.8}$CuO$_{5+\delta}$ Superconductors . . . . . . . . . . . . 1057--1064 Alexandru T. Balaban and Douglas J. Klein and William A. Seitz Holes in Diamond or Carbon Nitride Lattices . . . . . . . . . . . . . . . . 1065--1068 Carlos M. R. De Sant'anna and Ricardo Bicca De Alencastro and Carlos A. M. Fraga and Eliezer J. Barreiro and Joaquim Delphino Da Motta Neto Molecular Modeling on Platelet-Activating Factor (PAF) and New Proposed PAF Antagonists . . . . . . . . 1069--1080 Hideo Nakajima and Osamu Kikuchi Analysis of Electrostatic and Hydrophobic Complementarities Between Chymotrypsin and Avian Ovomucoid Third Domains Using Molecular Electrostatic Potential: Effect of Residue Replacements . . . . . . . . . . . . . . 1081--1091
Anonymous Diskette Submission Instructions . . . . XIII--XIII Anonymous Volume Table of Contents . . . . . . . . I--I M. Field and J. Gao Report for the Joint CECAM-NSF Planning Meeting . . . . . . . . . . . . . . . . 1093 Toshiaki Matsubara and Stefan Sieber and Keiji Morokuma A Test of the New ``Integrated MO $+$ MM'' (IMOMM) Method for the Conformational Energy of Ethane and $n$-Butane . . . . . . . . . . . . . . . 1101--1109 Piet Th. Van Duijnen and Alex H. de Vries Direct Reaction Field Force Field: A Consistent Way to Connect and Combine Quantum-Chemical and Classical Descriptions of Molecules . . . . . . . 1111--1132 Mark A. Thompson Molecular dynamics study of a new rigidified 18-crown-6 derivative using a QM/MM method . . . . . . . . . . . . . . 1133--1141 P. Grochowski and B. Lesyng and P. Bala and J. A. McCammon Density Functional Based Parametrization of a Valence Bond Method and Its Applications in Quantum-Classical Molecular Dynamics Simulations of Enzymatic Reactions . . . . . . . . . . 1143--1164 Roberto Cammi and Maurizio Cossi and Benedetta Mennucci and Christian Silvio Pomelli and Jacopo Tomasi Energy and Energy Derivatives for Molecular Solutes: Perspectives of Application to Hybrid Quantum and Molecular Methods . . . . . . . . . . . 1165--1178 Modesto Orozco and J. M. López and C. Colomines and C. Alhambra and M. A. Busquets and F. J. Luque Theoretical Representation of Solvation in Biochemical Systems: From Discrete Solute-Solvent Interactions to Bulk Solvation . . . . . . . . . . . . . . . 1179--1187 Kirsten P. Eurenius and David C. Chatfield and Bernard R. Brooks and Milan Hodoscek Enzyme Mechanisms with Hybrid Quantum and Molecular Mechanical Potentials. I. Theoretical Considerations . . . . . . . 1189--1200 Anonymous Volume Title Page . . . . . . . . . . . 1201
T. Levitina and E. J. Brändas Partial Waves in the Nonspherical Case 5 H. Kawabe and H. Nagao and K. Nishikawa Path Integral Monte Carlo Method for Ab Initio Calculation . . . . . . . . . . . 11 M. J. Hagmann Efficient Numerical Method for Finding the Initial Response of Quantum Processes to Changes in the Potential 19 V. J. Zakrzewski and O. Dolgounitcheva and J. V. Ortiz Direct Algorithm for the Random-Phase Approximation . . . . . . . . . . . . . 29 L. Rincon Computation of Curve-Crossing Diagrams by Approximate Valence Bond Method . . . 37 H. W. Jones and J. L. Jain Evaluation of the Alpha-Function for Large Parameter Values . . . . . . . . . 45 H. Nagao and K. Kodama and Y. Shigeta and N. Nishikawa Nonadiabatic Treatment of Molecular Systems by the Wavepackets Method . . . 49 J. M. Seminario Calculation of Intramolecular Force Fields from Second-Derivative Tensors 59 W. H. Adams Intermolecular Perturbation Theory: Renormalized Interaction Energies . . . 67 H. Nagao and M. Nakano and S. Yamanaka and S. Yamada Many-Electron-Wavepackets Method . . . . 79 M. Nagaoka Stochastic Path-Integral Method for Chemical Reaction Dynamics: Application to the Full 3D H$_3$ System . . . . . . 91 V. G. Koures and F. E. Harris Sinc Collocation in Quantum Chemistry: Solving the Planar Coulomb Schrödinger Equation . . . . . . . . . . . . . . . . 99 S. Ten-No and S. Iwata On Approximating Electron Repulsion Integrals with Linear Combination of Atomic-Electron Distributions . . . . . 107 W. Wenzel and M. M. Steiner and K. G. Wilson Multireference Basis-Set Reduction . . . 113 A. Broo Basis Set and Correlation Effects on Geometry of Octahedral Second-Row Transition-Metal Complexes . . . . . . . 119 J. C. Boettger Gaussian Fitting Function Basis Sets for Crystalline Silicon: Bond-Centered $s$-Type vs. Site-Centered $f$-Type . . 133 J. M. Seminario and P. Politzer and H. J. M. Soscun and A. G. Zacarias Reaction Energetics of Tetrahedrane and Other Hydrocarbons: Ab Initio and Density Functional Treatments . . . . . 139 P. Ziesche Attempts Toward a Pair Density Functional Theory . . . . . . . . . . . 149 O. V. Gritsenko and R. Van Leeuwen and E. J. Baerends On the Optimal Mixing of the Exchange Energy and the Electron-Electron Interaction Part of the Exchange-Correlation Energy . . . . . . 163 L. Schulz and H. Chojnacki Resemblance Analysis of Molecular Systems on the Grounds of DFT-Evaluated Parameters. Platinum Complexes and Their Anticancer Activity . . . . . . . . . . 173 M. Peterslika and E. K. U. Gross Spin-Multiplet Energies from Time-Dependent Density Functional Theory 181 S. Ivanov Simple Modification of the Lee--Yang--Parr Correlation Functional to Satisfy Exact Nonuniform Scaling Requirements . . . . . . . . . . . . . . 191 H. Boegel and S. Tobisch DFT Calculations of Alternative Structures in the Allyl-Nickel Catalyzed Polymerization of Butadiene . . . . . . 197 A. Zacarias and M. Castro Density Functional Study of Fe$_2$-N$_2$ 207 R. M. Sosa and P. Gardiol Electronic Structure and Properties of MCO and M$_5$CO Carbonyls (M $=$ Fe, Ni, Cu) by Density Functional Methods . . . 217 O. Heinonen and M. I. Lubin and M. D. Johnson Ensemble Density Functional Theory for Inhomogeneous Fractional Quantum Hall Systems . . . . . . . . . . . . . . . . 231 A. G. Eguiluz Linear Response and Quasiparticle Calculations as Probes of the Kohn--Sham Eigenvalues in Metals . . . . . . . . . 245 H. F. M. DaCosta and D. A. Micha and K. Runge Intensity and Polarization of Light Emitted in Slow Ion-Atom Collisions . . 257 H. Guo and L. Liu Hybrid Quantum/Classical Studies of Photodissociation and Recombination of I$_2$(A) in Rare Gas Matrices: A Linear Chain Model . . . . . . . . . . . . . . 267 L. Flamant and J. G. Fripiat and J. Delhalle Fourier Space for Accurate Ab Initio RHF Band Structure Calculations on Chainlike Systems . . . . . . . . . . . . . . . . 275 G. P. Das and A. T. Yeates and D. S. Dudis Iodine-Doped Transpolyacetylene . . . . 287 M. Deleuze and J. Delhalle Theoretical Study of the X-ray Photoionization Spectra of Polycycloalkanes . . . . . . . . . . . . 293 G. A. Arteca Molecular Shape Transitions in Grafted Polymers Under Geometrical Confinement 303 L. G. Gorb and J.-L. Rivail and V. Thery and D. Rinaldi Modification of the Local Self-Consistent Field Method for Modeling Surface Reactivity of Covalent Solids . . . . . . . . . . . . . . . . . 313 A. Vieira and C. Fiolhais and M. Brajczewska and J. P. Perdew Self-Expansion and Compression of Charged Clusters of Stabilized Jellium 325 N. H. March and A. M. L. Nip and J. A. Tuszynski Free Energy in Relation to Order Parameter in Magnets and Pyroelectrics 337 A. T. Lino and E. K. Takahashi and L. M. R. Scolfaro and J. R. Leite Behavior of Carriers in e-Doped Quantum Wells Under In-Plane Magnetic Fields . . 347 S.-L. Lee and M.-L. Sun and Z. Slanina Computational Studies of Less Common Fullerene-Related Species . . . . . . . 355 J.-M. Yan and C.-B. Zhu and Z.-J. Xu Investigation on the Interaction and the Rotation of C$_{60}$ in Alkali-Doped Complexes ${\rm A}_x{\rm A}'_{3-x}{\rm C}_{60}$ (${\rm X} = 1, 2, 3$; ${\rm A}, {\rm A}' =$ Alkali) . . . . . . . . . . 365--371 K. K. Stavrev and T. Tamm and M. C. Zerner Comparison of Theoretical Models of Solvation . . . . . . . . . . . . . . . 373 R. A. McGill and J. K. Rice and A. R. Baronavski and J. C. Owrutsky Using Theoretical Descriptors to Model Solvent Effects in the Isomerization of cis-Stilbene . . . . . . . . . . . . . . 383 H. Watanabe and S. Iwata Does the Proton-Transfer Reaction Take Place in the Ground State of Phenol-(H$_2$O)$_4$ Clusters? . . . . . 395 T. N. Truong and U. N. Nguyen and E. V. Stefanovich Generalized Conductor-like Screening Model (GCOSMO) for Solvation: An Assessment of Its Accuracy and Applicability . . . . . . . . . . . . . 403 W. Tong and R. C. Morrison and O. W. Day Analysis of Chemical Bonding in C$_2$ Using Dyson Orbitals . . . . . . . . . . 411 R. J. Doerksen and A. J. Thakkar Polarizabilities of Heteroaromatic Molecules: Azines Revisited . . . . . . 421 L. Zhang and P. Winkler Negative Hydrogen and Helium in a Variety of Debye Plasmas . . . . . . . . 431 B. J. Costa Cabral Condensed-Phase Effects on the Conformational Equilibrium of Ethylene Glycol . . . . . . . . . . . . . . . . . 439 F. Grein and M. R. J. Hachey The $a, a^*$ State in Formaldehyde and Thioformaldehyde . . . . . . . . . . . . 449 E. A. Boudreaux SCMEH-MO Calculations on Lanthanide Systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln $=$ Nd, Sm) . . . . . . . . . . . . . . 461 G. H. Lushington and F. Grein The Electronic $g$-Tensor of MgF: A Comparison of ROHF and MRD-CI Level Results . . . . . . . . . . . . . . . . 467 S. Chelkowski and A. D. Bandrauk Wave-Function Splitting Technique for Calculating Above-Threshold Ionization Electron Spectra . . . . . . . . . . . . 473 L. Huang and L. Massa and J. Karle Kernel Projector Matrices for Leu$^1$-Zervamicin . . . . . . . . . . . 479 H. Koizumi and Y. Fukumoto Fission of Metal Clusters: A Comparison of Jellium Model Calculations and Shell Correction Method Calculations . . . . . 489 C. Chen and K.-C. Sun Comparisons of the Theoretical Calculation of Nitrogen Clusters by Semiempirical MO Method . . . . . . . . 497 A. M. Elabsy and P. Csavinszky Combined Effect of the Screening of a Donor Ion and the Conduction Band Nonparabolicity on the Binding Energy of a Donor at the Center of a Spherical Quantum Dot . . . . . . . . . . . . . . 507 T. Levitina and E. J. Brändas Partial waves in the nonspherical case 1217--1221 H. Kawabe and H. Nagao and K. Nishikawa Path integral Monte Carlo method for ab initio calculation . . . . . . . . . . . 1223--1230 Mark J. Hagmann Efficient numerical method for finding the initial response of quantum processes to changes in the potential 1231--1239 V. G. Zakrzewski and O. Dolgounitcheva and J. V. Ortiz Direct algorithm for the random-phase approximation . . . . . . . . . . . . . 1241--1247 Luis Rincón Computation of curve-crossing diagrams by approximate valence bond method . . . 1249--1256 H. W. Jones and J. L. Jain Evaluation of the alpha-function for large parameter values . . . . . . . . . 1257--1260 H. Nagao and K. Kodama and Y. Shigeta and K. Nishikawa and H. Kawabe and M. Nakano and K. Yamaguchi Nonadiabatic treatment of molecular systems by the wavepackets method . . . 1261--1270 Jorge M. Seminario Calculation of intramolecular force fields from second-derivative tensors 1271--1277 William H. Adams Intermolecular perturbation theory: Renormalized interaction energies . . . 1279--1289 H. Nagao and M. Nakano and S. Yamanaka and S. Yamada and D. Yamaki and I. Shigemoto and S. Kiribayashi and K. Yamaguchi and Y. Shigeta Many-electron-wavepackets method . . . . 1291--1301 Masataka Nagaoka Stochastic path-integral method for chemical reaction dynamics: Application to the full 3D H$_3$ system . . . . . . 1303--1310 Vasilios G. Koures and Frank E. Harris Sinc collocation in quantum chemistry: Solving the planar Coulomb Schrödinger equation . . . . . . . . . . . . . . . . 1311--1318 Seiichiro Ten-No and Suehiro Iwata On approximating electron repulsion integrals with linear combination of atomic-electron distributions . . . . . 1319--1324 Wolfgang Wenzel and Matthew M. Steiner and Kenneth G. Wilson Multireference basis-set reduction . . . 1325--1330 Anders Broo Basis set and correlation effects on geometry of octahedral second-row transition-metal complexes . . . . . . . 1331--1343 Jonathan C. Boettger Gaussian fitting function basis sets for crystalline silicon: Bond-centered $s$-type vs. site-centered $f$-type . . 1345--1349 Jorge M. Seminario and Peter Politzer and Humberto J. Soscun M. and Angélica G. Zacarías and Miguel Castro Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments . . . . . 1351--1360 Paul Ziesche Attempts toward a pair density functional theory . . . . . . . . . . . 1361--1374 Oleg V. Gritsenko and Robert Van Leeuwen and Evert Jan Baerends On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy . . . . . . 1375--1384 L. Schulz and H. Chojnacki Resemblance analysis of molecular systems on the grounds of DFT-evaluated parameters. Platinum complexes and their anticancer activity . . . . . . . . . . 1385--1391 M. Petersilka and E. K. U. Gross Spin-multiplet energies from time-dependent density functional theory 1393--1401 Stanislav Ivanov Simple modification of the Lee--Yang--Parr correlation functional to satisfy exact nonuniform scaling requirements . . . . . . . . . . . . . . 1403--1407 H. Boegel and S. Tobisch DFT calculations of alternative structures in the allyl-nickel catalyzed polymerization of butadiene . . . . . . 1409--1417 Angelica Zacarias and Miguel Castro Density functional study of Fe$_2$-N$_2$ 1419--1428 Ramon M. Sosa and Patricia Gardiol Electronic structure and properties of MCO and M$_5$CO carbonyls (M = Fe, Ni, Cu) by density functional methods . . . 1429--1441 O. Heinonen and M. I. Lubin and M. D. Johnson Ensemble density functional theory for inhomogeneous fractional quantum Hall systems . . . . . . . . . . . . . . . . 1443--1455 Adolfo G. Eguiluz Linear response and quasiparticle calculations as probes of the Kohn--Sham eigenvalues in metals . . . . . . . . . 1457--1468 Herbert F. M. DaCosta and David A. Micha and Keith Runge Intensity and polarization of light emitted in slow ion-atom collisions . . 1469--1477 Hua Guo and Li Liu Hybrid quantum/classical studies of photodissociation and recombination of I$_2(A)$ in rare gas matrices: A linear chain model . . . . . . . . . . . . . . 1479--1486 I. Flamant and J. G. Fripiat and J. Delhalle Fourier space for accurate ab initio RHF band structure calculations on chainlike systems . . . . . . . . . . . . . . . . 1487--1497 G. P. Das and A. T. Yeates and D. S. Dudis Iodine-doped transpolyacetylene . . . . 1499--1504 M. Deleuze and J. Delhalle Theoretical study of the X-ray photoionization spectra of polycycloalkanes . . . . . . . . . . . . 1505--1514 Gustavo A. Arteca Molecular shape transitions in grafted polymers under geometrical confinement 1515--1523 L. G. Gorb and J.-L. Rivail and V. Thery and D. Rinaldi Modification of the local self-consistent field method for modeling surface reactivity of covalent solids . . . . . . . . . . . . . . . . . 1525--1536 Armando Vieira and Carlos Fiolhais and Marta Brajczewska and John P. Perdew Self-expansion and compression of charged clusters of stabilized jellium 1537--1548 N. H. March and A. M. L. Nip and J. A. Tuszy\'nski Free energy in relation to order parameter in magnets and pyroelectrics 1549--1558 A. T. Lino and E. K. Takahashi and L. M. R. Scolfaro and J. R. Leite Behavior of carriers in $\delta$-doped quantum wells under in-plane magnetic fields . . . . . . . . . . . . . . . . . 1559--1566 Shyi-Long Lee and Mei-Ling Sun and Zden\vek Slanina Computational studies of less common fullerene-related species . . . . . . . 1567--1576 Ji-Min Yan and Chuan-Bao Zhu and Zhi-Jin Xu Investigation on the interaction on and the rotation of C$_{60}$ in alkali-doped complexes A$_X$ A$\prime_{3-X}$C$_{60}$ (X = 1, 2, 3; A, A$\prime$ = alkali) . . 1577--1583 Krassimir K. Stavrev and Toomas Tamm and Michael C. Zerner Comparison of theoretical models of solvation . . . . . . . . . . . . . . . 1585--1594 R. Andrew McGill and Jane K. Rice and A. P. Baronavski and J. C. Owrutsky and Alfred H. Lowrey and Krassimir K. Stavrev and Toomas Tamm and Michael C. Zerner Using theoretical descriptors to model solvent effects in the isomerization of cis-stilbene . . . . . . . . . . . . . . 1595--1606 Hidekazu Watanabe and Suehiro Iwata Does the proton-transfer reaction take place in the ground state of phenol\singlebond(H$_2$ O)$_4$ clusters? 1607--1613 Thanh N. Truong and Uyen N. Nguyen and Eugene V. Stefanovich Generalized conductor-like screening model (GCOSMO) for solvation: An assessment of its accuracy and applicability . . . . . . . . . . . . . 1615--1622 Wei Tong and Robert C. Morrison and Orville W. Day Jr. Analysis of chemical bonding in C$_2$ using Dyson orbitals . . . . . . . . . . 1623--1631 Robert J. Doerksen and Ajit J. Thakkar Polarizabilities of heteroaromatic molecules: Azines revisited . . . . . . 1633--1642 Li Zhang and Peter Winkler Negative hydrogen and helium in a variety of Debye plasmas . . . . . . . . 1643--1650 B. J. Costa Cabral Condensed-phase effects on the conformational equilibrium of ethylene glycol . . . . . . . . . . . . . . . . . 1651--1660 F. Grein and M. R. J. Hachey The $\pi, \pi^*$ state in formaldehyde and thioformaldehyde . . . . . . . . . . 1661--1671 Edward A. Boudreaux SCMEH-MO calculations on lanthanide systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln = Nd, Sm) . . . . . . . . . . . . . . . 1673--1677 G. H. Lushington and F. Grein The electronic $g$-tensor of MgF: A comparison of ROHF and MRD--CI level results . . . . . . . . . . . . . . . . 1679--1684 S. Chelkowski and A. D. Bandrauk Wave-function splitting technique for calculating above-threshold ionization electron spectra . . . . . . . . . . . . 1685--1689 L. Huang and L. Massa and J. Karle Kernel projector matrices for leu$^1$\singlebondzervamicin . . . . . . 1691--1700 Hiroyasu Koizumi and Yuji Fukumoto Fission of metal clusters: A comparison of jellium model calculations and shell correction method calculations . . . . . 1701--1707 Cheng Chen and Kuang-Chung Sun Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method . . . . . . . . 1709--1718 A. M. Elabsy and P. Csavinszky Combined effect of the screening of a donor ion and the conduction band nonparabolicity on the binding energy of a donor at the center of a spherical quantum dot . . . . . . . . . . . . . . 1719--1722
M. Ramek and S. Tomic and B. Kojic-Prodic Comparative Ab Initio SCF Conformational Study of 4-Chloro-indole-3-acetic Acid and Indole-3-acetic Acid Phytohormones (Auxins) . . . . . . . . . . . . . . . . 3 N. S. Kim and Q. Jiang and P. R. Lebreton UV Photoelectron and Ab Initio Quantum Mechanical Characterization of Nucleotides: The Valence Electronic Structure of Anionic 2'-Deoxyadenosine-5'-phosphate . . . . . 11 H. Broch and A. Hamza and D. Vasilescu Ab Initio Modeling of the Interaction Between Guanine-Cytosine Base Pair and Mustard Alkylating Agents . . . . . . . 21 U. Maran and M. Karelson and A. R. Katritzky A Comparative AM1 and Ab Initio Study of the Intramolecular Proton Transfer in Tautomeric Organic Compounds . . . . . . 41 M. E. Brewster and E. Pop and M.-J. Huang and N. Bodor AM1-Based Model System for Estimation of Brain/Blood Concentration Ratios . . . . 51 S. Priyadarshy and D. N. Betatan and S. M. Risser DNA Double-Helix-Mediated Long-Range Electron Transfer . . . . . . . . . . . 65 C. K. Bagdassarian and B. B. Braunhelm and V. L. Schramm and S. D. Schwartz Quantitative Measures of Molecular Similarity: Methods to Analyze Transition-State Analogs for Enzymatic Reactions . . . . . . . . . . . . . . . 73 V. L. Schramm and B. A. Horenstein and C. K. Bagdassarian and S. D. Schwartz Enzymatic Transition States and Inhibitor Design from Principles of Classical and Quantum Chemistry . . . . 81 S. G. Jacchieri and M. Gomes and A. C. M. Camargo and L. Juliano Cross Examination of the Conformational Spaces of a Set of Peptide Chains: Study of Oligopeptidase Action . . . . . . . . 91 E. Pop and S. Rachwal and M. E. Brewster Allylic Rearrangement of trans-Pinocarveol Esters . . . . . . . . 105 C. M. R. De Sant'Anna and R. B. De Alencastro and C. R. Rodrigues and G. Barreito A Semiempirical Study of Pyrazole Acylhydrazones as Potential Antimalarial Agents . . . . . . . . . . . . . . . . . 111 S. P. Molnar and J. W. King Correlation of Dermal Transport with Structure via the Integrated Molecular Transform . . . . . . . . . . . . . . . 121 M. Randi\'c and G. Krilov Bond Profiles for Cuboctahedron and Twist Cuboctahedron . . . . . . . . . . 127 Michael Ramek and Sanja Tomi\'c and Biserka Koji\'c-Prodi\'c Comparative ab initio SCF conformational study of 4-chloro-indole-3-acetic acid and indole-3-acetic acid phytohormones (auxins) . . . . . . . . . . . . . . . . 1727--1733 Nancy S. Kim and Qing Jiang and Pierre R. Lebreton UV photoelectron and ab initio quantum mechanical characterization of nucleotides: The valence electronic structure of anionic 2$\prime$-deoxyadenosine-5$\prime$-phosphate 1735--1743 H. Broch and A. Hamza and D. Vasilescu Ab initio modeling of the interaction between guanine-cytosine base pair and mustard alkylating agents . . . . . . . 1745--1764 Uko Maran and Mati Karelson and Alan R. Katritzky A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds . . . . . . 1765--1773 Marcus E. Brewster and Emil Pop and Ming-Ju Huang and Nicholas Bodor AM1-based model system for estimation of brain / blood concentration ratios . . . 1775--1787 Satyam Priyadarshy and David N. Beratan and Steven M. Risser DNA double-helix-mediated long-range electron transfer . . . . . . . . . . . 1789--1795 Carey K. Bagdassarian and Benjamin B. Braunheim and Vern L. Schramm and Steven D. Schwartz Quantitative measures of molecular similarity: Methods to analyze transition-state analogs for enzymatic reactions . . . . . . . . . . . . . . . 1797--1804 Vern L. Schramm and Benjamin A. Horenstein and Carey K. Bagdassarian and Steven D. Schwartz and Paul J. Berti and Kathleen A. Rising and Johannes Scheuring and Paul C. Kline and David W. Parkin and David J. Merkler Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry . . . . 1805--1813 S. G. Jacchieri and M. Gomes and A. C. M. Camargo and L. Juliano Cross examination of the conformational spaces of a set of peptide chains: Study of oligopeptidase action . . . . . . . . 1815--1827 Emil Pop and Stanis\law Rachwal and Marcus E. Brewster Allylic rearrangement of trans-pinocarveol esters . . . . . . . . 1829--1834 Carlos M. R. De Sant'anna and Ricardo Bicca De Alencastro and Carlos R. Rodrigues and Gabriela Barreiro and Eliezer J. Barreiro and Joaquim Delphino Da Motta Neto and Antônio Carlos C. Freitas A semiempirical study of pyrazole acylhydrazones as potential antimalarial agents . . . . . . . . . . . . . . . . . 1835--1843 Stephen P. Molnar and James W. King Correlation of dermal transport with structure via the integrated molecular transform . . . . . . . . . . . . . . . 1845--1849 Milan Randi\'c and Goran Krilov Bond profiles for cuboctahedron and twist cuboctahedron . . . . . . . . . . 1851--1863
Anonymous Diskette Submission Instructions . . . . I--I N. Flocke and M. Barysz and J. Karwowski and G. H. F. Diercksen Symmetric Group Approach to Relativistic CI. I. General Formalism . . . . . . . . 1--10 N. Flocke and M. Barysz and J. Karwowski and G. H. F. Diercksen Symmetric Group Approach to Relativistic CI. II. Reduction of Matrices in the Spin Space . . . . . . . . . . . . . . . 11--20 N. Flocke and M. Barysz and J. Karwowski and G. H. F. Diercksen Symmetric Group Approach to Relativistic CI. III. Matrix Elements for Spin-Dependent Operators . . . . . . . . 21--34 \`Angels Povill and Jaime Rubio Using Full-CI Algorithms in Bethe--Goldstone-Type Expansions of the Correlation Energy . . . . . . . . . . . 35--43 Nathalie Guihery and Jean-Paul Malrieu and Daniel Maynau and Klaus Handrick Unexpected CASSCF Bistability Phenomenon 45--54 E. Pérez-Romero and L. M. Tel and C. Valdemoro Traces of Spin-Adapted Reduced Density Matrices . . . . . . . . . . . . . . . . 55--61 J. Karwowski and J. Planelles and F. Rajadell Average Energy of an $N$-Electron System in a Finite-Dimensional and Spin-Adapted Model Space . . . . . . . . . . . . . . 63--65 Agnes Derecskei-Kovacs and David E. Woon and Dennis S. Marynick Nonempirical Wave Functions for Very Large Molecules. II. The PRDDO/M/FCP Method . . . . . . . . . . . . . . . . . 67--76 J. Antolín and A. Zarzo and J. C. Angulo and J. C. Cuchí Maximum-Entropy Analysis of Momentum Densities in Diatomic Molecules . . . . 77--83 Mark R. Bray and Robert J. Deeth and Veronica J. Paget and Paul D. Sheen The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes . . . . . . . . 85--91 Branko S. Jursic Electron Affinities of Metals Computed by Density Functional Theory and Ab Initio Methods . . . . . . . . . . . . . 93--100 Yixuan Wang and Conghao Deng CFPHGLF Calculation of 3S Excited States for Heliumlike Three-Body Systems . . . 101--105 René Barrois and Heinz Kleindienst and Arne Lüchow Accurate Nonrelativistic Energies for $^2$P$^o$ States of the Li Isoelectronic Series . . . . . . . . . . . . . . . . . 107--116 Yuxiang Bu and Yangjun Ding and Faxin He and Lifu Jiang and Xinyu Song Nonempirical Ab Initio Studies on Inner-Sphere Reorganization Energies of M$^{2+}$(H$_2$O)$_6$/M$^{3+}$(H$_2$O)$_6$ Redox Couples at Valence Basis Level 117--126 Nicholas S. Bodor and Ming-ju Huang Theoretical Study of the Stereoisomers of Tetrahydrocannabinols . . . . . . . . 127--135 Toshihiro Sakuma and Hiroshi Kashiwagi and Toshikazu Takada and Haruki Nakamura Ab Initio MO Study of the Chlorophyll Dimer in the Photosynthetic Reaction Center. I. A Theoretical Treatment of the Electrostatic Field Created by the Surrounding Proteins . . . . . . . . . . 137--151 Stuart M. Rothstein Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy . . 153--153
Anonymous Diskette Submission Instructions . . . . I--I Roman F. Nalewajski Charge Response Criteria of Chemical Reactivity: Fukui Function Indices and Populational Reference Frames Reflecting the Interreactant Charge Coupling . . . 181--196 John P. Perdew and Matthias Ernzerhof and Kieron Burke and Andreas Savin On-Top Pair-Density Interpretation of Spin Density Functional Theory, with Applications to Magnetism . . . . . . . 197--205 W. H. Richardson and C. Peng and D. Bashford and L. Noodleman and D. A. Case Incorporating Solvation Effects into Density Functional Theory: Calculation of Absolute Acidities . . . . . . . . . 207--217 Claude Daul and Stéphane Daul Symmetrical ``nonproduct'' quadrature rules for a fast calculation of multicenter integrals . . . . . . . . . 219--230 Oleg V. Gritsenko and Robert Van Leeuwen and Evert Jan Baerends Direct Approximation of the Long- and Short-Range Components of the Exchange-Correlation Kohn--Sham Potential . . . . . . . . . . . . . . . 231--243 Ester Ortiz-Henarejos and Emilio San-Fabián Differences Between Ab Initio and Density Functional Electron Densities 245--252 N. A. Cordero and J. A. Alonso Density Functional Study of Atomic Electron Affinities Using a Nonlocal Exchange and a Local Correlation Functional . . . . . . . . . . . . . . . 253--261 A. Holas and N. H. March Exact Exchange-Correlation Potential from Low-Order Density Matrices . . . . 263--272 J. B. Krieger and Yan Li and Yili Liu and G. J. Iafrate Simplified Accurate Approximation for the Kohn--Sham Potential Using the KLI Method . . . . . . . . . . . . . . . . . 273--279 Mel Levy Additive Density Functional Correlation Corrections to Single Particle Theories 281--285 Kieron Burke and John P. Perdew and Matthias Ernzerhof Why the Generalized Gradient Approximation Works and How to Go Beyond It . . . . . . . . . . . . . . . . . . . 287--293 M. Menchi and A. Bosin DFT-LDA Pseudopotentials in Quantum Monte Carlo . . . . . . . . . . . . . . 295--302 Tomasz Adam Wesolowski and Jacques Weber Kohn--Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties . . . . . . . . . . 303--311 F. Moscardó and A. J. Pérez-Jiménez New Functionals for Correlation Energy Deduced in the Framework of the Correlation Factor Approach . . . . . . 313--323 K. Capelle and E. K. U. Gross Density Functional Theory for Triplet Superconductors . . . . . . . . . . . . 325--332 Andreas K. Theophilou Density Functional Theory for Excited States and Special Symmetries . . . . . 333--340 Thomas L. Beck and Karthik A. Iyer and Michael P. Merrick Multigrid Methods in Density Functional Theory . . . . . . . . . . . . . . . . . 341--348 Volker Termath Diagonalization Free Implementation of Kohn--Sham Equations with Localized Basis Sets . . . . . . . . . . . . . . . 349--353 Daniel P. Joubert Translational and Rotational Invariance Requisites for Density Functional Derivatives . . . . . . . . . . . . . . 355--360
Anonymous Diskette Submission Instructions . . . . I--I Vincenzo Barone and Alessandro Bencini and Federico Totti and Myriam G. Uytterhoeven Comparison between post-Hartree--Fock and DFT methods for the study of strength and mechanism of cleavage of Hg\singlebondC bond . . . . . . . . . . 361--367 K. Schwarz and E. Nusterer and P. Margl and P. E. Blöchl Ab Initio Molecular Dynamics Calculations to Study Catalysis . . . . 369--380 Vicenç Branchadell Density Functional Study of Diels--Alder Reactions Between Cyclopentadiene and Substituted Derivatives of Ethylene . . 381--388 Peter Politzer and M. Edward Grice and Jorge M. Seminario Density Functional Analysis of a Decomposition of 4-Nitro-1,2,3-Triazole Through the Evolution of N$_2$ . . . . . 389--392 Rajiv Shah and M. C. Payne and J. D. Gale Acid-Base Catalysis in Zeolites from First Principles . . . . . . . . . . . . 393--398 László Nyulászi and Tamás Veszprémi Assignment of Photoelectron Spectra by the Help of Density Functional Calculations . . . . . . . . . . . . . . 399--403 M. Torrent and P. Gili and M. Duran and M. Sol\`a Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory . . . . . . . . . . . 405--414 J. Rubio and N. Russo and E. Sicilia Density Functional Potential Energy Hypersurface of Protonated Ozone: A Comparison Between Different Gradient-Corrected Nonlocal Functionals 415--420 A. Filippetti and A. Satta and David Vanderbilt and W. Zhong Hardness Conservation as a New Transferability Criterion: Application to Fully Nonlocal Pseudopotentials . . . 421--427 Vincenzo Barone and Carlo Adamo Toward a General Protocol for the Study of Static and Dynamic Properties of Hydrogen-Bonded Systems . . . . . . . . 429--442 Vincenzo Barone and Carlo Adamo First-Row Transition-Metal Hydrides: A Challenging Playground for New Theoretical Approaches . . . . . . . . . 443--451 Józef S. Kwiatkowski and Jerzy Leszczynski Density Functional Theory Study on Molecular Structure and Vibrational IR Spectra of Isocytosine . . . . . . . . . 453--465 Angélica Zacarías and Hugo Torrens and Miguel Castro A density functional study of Fe\singlebondN$_2$, Fe\singlebondN$^+_2$, and Fe\singlebondN$^-_2$ . . . . . . . . . . 467--473 Karen G. Doclo and Claude A. Daul and Steven Creve A Density Functional Study of Ground-State and Excited-State Properties of ${\rm CoAl}_2{\rm Cl}_8(g)$ . . . . . . . . . . . . . . . 475--481 A. Hemery and G. Picard and M. Sibony and B. Champin Thermochemical Data Relative to the Complex Formation in Gas Phase Derived from Computational Chemistry . . . . . . 483--489 Alfredo Aguado and Virgilio Sanz and Miguel Paniagua Application of Second-Order Density Functional Methods to the Calculation of the BeFH Potential Energy Surface . . . 491--497 Robert Balawender and Ludwik Komorowski and Szczepan Roszak Acidic and Basic Molecular Hardness in LCAO Approximation . . . . . . . . . . . 499--505 Frédéric Bouyer and Gérard Picard and Jean-Jacques Legendre Computational and Analytical Chemistry: Methodology to Study Chemical Reactions Between Sodium, Calcium, and Aluminum Fluorides in Molten Cryolite . . . . . . 507--514 Jorge M. Seminario and Angélica G. Zacarías and Miguel Castro Systematic Study of the Lowest Energy States of Pd, Pd$_2$, and Pd$_3$ . . . . 515--523 E. Romera and J. S. Dehesa and Toshikatsu Koga Analytical Schwartz Density Applied to Heavy Two-Electron Ions . . . . . . . . 525--531 J. M. Garcia De La Vega and B. Miguel and E. San Fabian Density Functional Calculations on Jahn--Teller Effect of Tetrachloromethane Cation . . . . . . . 533--540 Olivier Schafer and Claude Daul Modeling of the Hydration Sphere of Gadolinium(III) Ion Using Density Functional Theory . . . . . . . . . . . 541--546 Gwang-hi Jeung and Stéphane Haettel Are metal-CO molecules linear? ScCO, TiCO, VCO, and CrCO cases studied in MRCI method compared with DFT method . . 547--550 Martin Grigorov and Jacques Weber and Henry Chermette and Jean M. J. Tronchet Numerical Evaluation of the Internal Orbitally Resolved Chemical Hardness Tensor in Density Functional Theory . . 551--562 M. T. Barriuso and J. A. Aramburu and C. Daul and M. Moreno A microscopic insight into oscillator strengths: The charge transfer bands for CuCl$^{2-}_4$ . . . . . . . . . . . . . 563--570 Emilia Sicilia and Marirosa Toscano and Tzonka Mineva and Nino Russo Density Functional Investigation of the Molecular Geometries, Harmonic Vibrational Frequencies, Singlet-Triplet Energy Separations, Adiabatic Ionization Potentials, and Electron Affinities of XY$_2$ (X $=$ Si, Ge, Sn; Y $=$ F, Cl) Systems . . . . . . . . . . . . . . . . 571--577 A. C. Stückl and C. A. Daul and H. U. Güdel Density Functional Calculations of Optical Excitation Energies by a Transition-State Method . . . . . . . . 579--588 Roman F. Nalewajski and Janusz Mrozek and Artur Michalak Two-Electron Valence Indices from the Kohn--Sham Orbitals . . . . . . . . . . 589--601
Anonymous Guidelines for Electronic Submission . . I--I Marvin L. Cohen Density Functional Theory and Pseudopotentials: A Panacea for Calculating Properties of Materials . . 603--611 J. G. Aguilar and A. Mananes and F. Duque and M. J. López and M. P. Iniguez and J. A. Alonso Ionic Vibrational Breathing Mode of Metallic Clusters . . . . . . . . . . . 613--626 I. Cabria and M. T. Barriuso and J. A. Aramburu and M. Moreno Neutral Atoms in Ionic Lattices: Study of KCl:Ag$^0$ . . . . . . . . . . . . . 627--634 L. Lamare and F. Michel-Calendini LDA Electronic Structure Calculations on Au$_{13}$ Cluster . . . . . . . . . . . 635--639 S. B. Trickey Benchmark Comparison of Gradient-Dependent and Local Density Calculations for Bulk Silicon and Aluminum . . . . . . . . . . . . . . . . 641--646 L. Bellaiche and K. Kunc All-electron calculations with plane waves in solid lithium hydride . . . . . 647--656 M. Actis and F. Michel-Calendini Impurity levels and nonlinear optical properties of doped BaTiO$_3$ from extended cluster LDA calculations . . . 657--664 T. Mineva and N. Russo Solvent effects computed with the Gaussian density functional method . . . 665--671 Ewa Broclawik and Ryo Yamauchi and Akira Endou and Momoji Kubo and Akira Miyamoto Density functional study on the activation of methane over Pd$_2$, PdO, and Pd$_2$ O clusters . . . . . . . . . 673--682 F. Gilardoni and J. Weber and A. Baiker Density functional investigation of the mechanism of the selective catalytic reduction of NO by NH$_3$ over vanadium oxide model clusters . . . . . . . . . . 683--688 A. Grand and F. Jolibois and J. P. Denis and J. Delhalle Comparative study of DFT (LSD-CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers . . . . . . . . . 689--697 A. Kiejna Nonlinear response of aluminum surface to electric field . . . . . . . . . . . 699--703 S. F. Matar and V. Eyert and B. Chevalier and J. Etourneau Local density functional calculations of the electronic structures of the intermetallic systems U$_2$ Fe$_2$ Sn and UFe$_2$ Ge$_2$ . . . . . . . . . . . 705--709 L. Lamare and F. Michel-Calendini Simulation of tungsten tip-Al(100) surface electronic structure through LCAO-LSD calculations . . . . . . . . . 711--717 V. Milman Ab initio study of epitaxial growth on stepped Si(100) surface . . . . . . . . 719--724 A. L. Magalhães and J. A. N. F. Gomes Density-functional methods for the study of the ground-state vibrations of the guanidinium ion . . . . . . . . . . . . 725--739
Anonymous Guidelines for Electronic Submission . . I--I Andrzej Kole\.zy\'nski and Wies\law S. Ptak and Katarzyna Tkacz-\'Smiech Overlapping Shells Model Applied to Diamondlike Crystals . . . . . . . . . . 741--746 N. Flocke Symmetric Group Approach to Relativistic CI. IV. Representations of One-Electron Spin Operators and Their Products in a Symmetric Group-Adapted Basis of $N$-Electron Spin Functions . . . . . . 747--757 H. Ta\cseli and A. Zafer A Fourier--Bessel Expansion for Solving Radial Schrödinger Equation in Two Dimensions . . . . . . . . . . . . . . . 759--768 Bogumi\l Jeziorski and Robert Bukowski and Krzysztof Szalewicz Completeness Criteria for Explicitly Correlated Gaussian Geminal Bases of Axial Symmetry . . . . . . . . . . . . . 769--776 Holger Mei\ssner and E. Otto Steinborn A New Iterative Method for Solving the Time-Independent Schrödinger Equation Based on the Generalized Bloch Equation. I. Boson Systems: The Quartic Anharmonic Oscillator . . . . . . . . . . . . . . . 777--795 András Perczel and Ödön Farkas and John F. Marcoccia and Imre G. Csizmadia Peptide Models. XIV. Ab Initio Study on the Role of Side-Chain Backbone Interaction Stabilizing the Building Unit of Right- and Left-Handed Helices in Peptides and Proteins . . . . . . . . 797--814 Qiwen Teng and Xuezhuang Zhao and Zun-Sheng Cai and Au Chin Tang Theoretical Studies on the Structures and Electronic Spectra of C$_{70}$CH$_2$ 815--822 J. A. González and G. A. Aucar and M. C. Ruiz de Azúa and R. H. Contreras Cloppa RPA-AM1 Analysis of the Anisotropy of NMR $^1$J(XY) Coupling Tensors in Me$_3$XY Compounds (X = $^{13}$C, $^{29}$Si, $^{119}$Sn, $^{207}$Pb; Y = $^{19}$F, $^{35}$Cl) . . 823--833 Ale\vs Zupan and John P. Perdew and Kieron Burke and Mauro Caus\`a Density-gradient analysis for density functional theory: Application to atoms 835--845 Lucia Rodriguez-Monge and Sven Larsson Conductivity in Polyacetylene. IV. Ab Initio Calculations for a Two-Site Model for Electron Transfer Between Allyl Anion and Allyl . . . . . . . . . . . . 847--857 Charles W. Bauschlicher Jr. The Effect of an Electric Field on the Vibrational Frequency of CN . . . . . . 859--863 Sambhu N. Datta and Buddhadeb Mallik Theoretical investigation of the rates of electron transfer processes Q$^-_I$ + Q$_{II}\rightarrow$Q$_I$ + Q$^-_{II}$ and Q$^-_I$ + Q$^-_{II}\rightarrow$Q$_I$ + Q$^{2-}_{II}$ in photosynthesis . . . 865--879
Anonymous Guidelines for Electronic Submission . . XIII--XIII Anonymous Volume Table of Contents . . . . . . . . I--I Herbert W. Jones Comprehensive Strategy for the Calculation of Overlap Integrals with Slater-Type Orbitals . . . . . . . . . . 881--889 R. Santamaria Design of an Exchange Functional with Correct Asymptotics . . . . . . . . . . 891--898 Georg Schreckenbach and Tom Ziegler Calculation of NMR Shielding Tensors Based on Density Functional Theory and a Scalar Relativistic Pauli-Type Hamiltonian. The Application to Transition Metal Complexes . . . . . . . 899--918 Martin Grayson Substitution Effects by SCF and Hückel Theory . . . . . . . . . . . . . . . . . 919--927 J. Meyer Addendum to Construction of Linearly Independent Relativistic Symmetry Orbitals for Finite Double-Point Groups Including Time-Reversal Symmetry . . . . 929--933 Peter Gersdorf and Walter John and John P. Perdew and Paul Ziesche Correlation entropy of the H$_2$ molecule . . . . . . . . . . . . . . . . 935--941 J.-P. Blaudeau and L. A. Curtiss Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga--Kr . . . . . . . 943--952 Yongfang Zhao and Tingkun Gu and Soufu Pan and Jing Sun An ab initio study of the structure, dissociation energy, and heat of formation of Na$_2$S . . . . . . . . . . 953--957 Joaquim Delphino Da Motta Neto and Ricardo Bicca De Alencastro Theoretical studies on local anesthetics: Procaine, lidocaine, tetracaine, bupivacaine, and dibucaine --- neutral and monoprotonated . . . . . 959--980 Yulia V. Novakovskaya and Nikolai F. Stepanov Structure and Energy of the Positively Ionized Water Clusters . . . . . . . . . 981--990 John O. Morley Calculations of the Structure and Electronic Properties of Extended Polar Hydrocarbons . . . . . . . . . . . . . . 991--996 Juan Sebastián Gómez-Jeria and Mario Ojeda-Vergara Electrostatic Medium Effects and Formal Quantum Structure-Activity Relationships in Apomorphines Interacting with D$_1$ and D$_2$ Dopamine Receptors . . . . . . 997--1002 Anonymous Volume Title Page . . . . . . . . . . . 1003
Anonymous Guidelines for Electronic Submission . . I Toshikatsu Koga and Katsutoshi Kanayama and Ajit J. Thakkar Noninteger Principal Quantum Numbers Increase the Efficiency of Slater-Type Basis Sets . . . . . . . . . . . . . . . 1--11 P. Bracken Numerical Solution for the Ground-State Energy of the Anisotropic Heisenberg Model . . . . . . . . . . . . . . . . . 13--21 Song Ye and Nanhua Shi and Jianhua Huang and Shushan Dai Ab initio study on the reaction of Sc$^+$ + CH$_4\rightarrow$Sc$^+$ \singlebondCH$_2$ + H$_2$ . . . . . . . 23--27 S. Castillo and A. Cruz and V. Bertin and E. Poulain and J. S. Arellano and G. Del Angel Theoretical Study on Pd Dimer and Trimer Interaction with the Hydrogen Molecule 29--45 Zhong-Zhi Yang and Ernest R. Davidson Evaluation of a Characteristic Atomic Radius by an Ab Initio Method . . . . . 47--53 A. V. Nemukhin and B. L. Grigorenko Modeling Properties of the HF Dimer in Argon Clusters . . . . . . . . . . . . . 55--65 C. Gopi Mohan and Anil Kumar and P. C. Mishra Influence of Hybridization Displacement Charge on the Description of Electrostatic Potentials of Molecules with Multiple Electrophilic Sites . . . 67--76 René Barrois and Arne Lüchow and Heinz Kleindienst Accurate Nonrelativistic Energies for $^2$p$^e$ States of the Li Isoelectronic Series . . . . . . . . . . . . . . . . . 77--88 Daren Guan and Xian Zhao and Conghao Deng and John Z. H. Zhang Total and partial decay widths in vibrational predissociation of the HeI$_2$ van der Waals complex for lower initial vibrational excitations . . . . 89--96 Jian-Yun Fang and Colin Thomson Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. III. Ab initio studies on the conformation space . . . . . . . . . . . 97--113 H. A. Grebneva and K. B. Tolpygo Crystalline and local vibrations of paired bases in poly(dG)-poly(dC) interacting with the $h-b-1$ hydrogen bond . . . . . . . . . . . . . . . . . . 115--124
José Récamier A. and Rocío Jáuregui Time-Evolution Operator for a Forced Parametric Oscillator . . . . . . . . . 125--135 G. Peris and J. Planelles and J. Paldus Single-Reference CCSD Approach Employing Three- and Four-Body CAS SCF Corrections: A Preliminary Study of a Simple Model . . . . . . . . . . . . . . 137--151 Josep Maria Anglada and Josep Maria Bofill On the Restricted Step Method Coupled with the Augmented Hessian for the Search of Stationary Points of Any Continuous Function . . . . . . . . . . 153--165 N. Tyutyulkov and F. Dietz and G. Olbrich On Alternant Molecules with Identical Energy Spectra: Isospectral Molecules 167--169 Robert Ponec Electron Reorganization in Chemical Reactions: Pair Population Analysis Along Concerted Reaction Path of Allowed and Forbidden Pericyclic Reactions . . . 171--176 H. N. Nuñez-Yepez and J. L. López-Bonilla and D. Navarrete and A. L. Salas-Brito Oscillators in One and Two Dimensions and Ladder Operators for the Morse and Coulomb Problems . . . . . . . . . . . . 177--183 E. B. Krissinel and J. Jellinek 13-atom Ni-Al alloy clusters: Structures and dynamics . . . . . . . . . . . . . . 185--197 H. Vilanove and M. Jacon Discrete Variable Representation Method Applied to the Determination of Rotation-Vibration Bound States of NO$_2$ . . . . . . . . . . . . . . . . . 199--211 P. C. Chen Internal Rotation Study of Some Sixfold Barrier Molecules . . . . . . . . . . . 213--221 Donald B. Kinghorn and R. D. Poshusta Implementation of Gradient Formulas for Correlated Gaussians: He, $^\infty$He, Ps$_2$, $_9$Be, and $^\infty$Be Test Results . . . . . . . . . . . . . . . . 223--235 Josef Michl Book Review: \em Molecular and Biomolecular Electronics, Robert R. Birge, Ed. . . . . . . . . . . . . . . . 237--238
Anonymous Guidelines for Electronic Submission . . i M. Berrondo and J. Récamier Resonances and Antibound States in a Morse Potential . . . . . . . . . . . . 239--244 Jiabo Li and Ruben Pauncz Efficient evaluation of the algebrants of VB wave functions using the successive expansion method. I. Spin $S = 0, 1/2$ . . . . . . . . . . . . . . . 245--259 Brian G. Wybourne and Norbert Flocke and Jacek Karwowski Characters of Two-Row Representations of the Symmetric Group . . . . . . . . . . 261--264 Pranab Sarkar and S. P. Bhattacharyya On the Dynamics of a Linear and a Nonlinear Quantum Oscillator with Randomly Changing Harmonic Frequency . . 265--272 J. M. Ugalde and C. Sarasola Evaluation of Screened Nuclear Attraction and Electron Repulsion Molecular Integrals over Gaussian Basis Functions . . . . . . . . . . . . . . . 273--278 Carlos Kubli-Garfias Electronic Structure of Testosterone: A Semiempirical and Ab Initio Assessment 279--289 Branko S. Jursic Computation of Bond Dissociation Energy for Sulfides and Disulfides with Ab Initio and Density Functional Theory Methods . . . . . . . . . . . . . . . . 291--296 Wenlin Feng and Yan Wang and Shaowen Zhang Theoretical study on the pyrolysis mechanism and kinetics of $\beta$-hydroxyketones . . . . . . . . . 297--302 U. Mölder and I. Koppel and P. Burk and R. Pikver Photoelectron spectra of molecules. II. Carboxylic acids and their esters . . . 303--314 Stanislav Böhm and Diana Antipova and Josef Kuthan A Study of Methanetetraol Dehydration to Carbonic Acid . . . . . . . . . . . . . 315--322 M. B. C. Leão and A. C. Pavão Molecular Orbital Analysis of Chemical Carcinogens . . . . . . . . . . . . . . 323--328 H. R. Glyde and M. S. Sullivan Excitations in Liquid and Solid Helium 329
Anonymous Guidelines for Electronic Submission . . i Yaxiong Yu and Pancracio Palting and Ying-Nan Chiu On the Decomposition of the Unitary Group and the Multiple Coupling of Angular Momenta . . . . . . . . . . . . 331--341 Sean A. C. McDowell Computation of General Multipole Moment Expansions for $N$ Atoms by MAPLE . . . 343--351 Frank Harary and Paul G. Mezey Cell-Shedding Transformations, Equivalence Relations, and Similarity Measures for Square-Cell Configurations 353--361 Mário A. Tenan and Marcus V. Mesquita and Ricardo A. Mosna The Transient Regime in Frohlich's Condensation Phenomenon in Biosystems 363--372 Mikhail N. Glukhovtsev and Robert D. Bach and Sergei Laiter High-Level Computational Study on the Thermochemistry of Saturated and Unsaturated Three- and Four-Membered Nitrogen and Phosphorus Rings . . . . . 373--384 Krzysztof Bajdor and Piotr Koczo\'n and Ewa Wi\keckowska and W\lodzimierz Lewandowski Experimental and Theoretical Studies on Vibrational Structure of Metal Complexes with $m$-Halogenobenzoic Acids . . . . . 385--392 Yoichi Yamaguchi Ab Initio Study of $n$-Tetrasilane Cation and Anion Radicals as Models of Doped Linear Polysilanes . . . . . . . . 393--401 Alexander V. Soudackov and Karl Jug Effective Hamiltonian-crystal field on the INDO level: Calculations of \em d-d spectra of some iron (II) compounds . . 403--418 S. El-Taher A Theoretical Study of Malononitrile Addition to Carbonyl Compounds . . . . . 419--426 Wei-Xing Xu and K. D. Schierbaum and W. Goepel Ab Initio Study of Electronic Structures of Ptn Clusters ($n = 2$--$12$) . . . . 427--436 Fu Qiang Huang and Au Chin Tang Dihedral Fullerenes: Open, Closed, and Pseudoclosed Shell . . . . . . . . . . . 437--446
Anonymous Guidelines for Electronic Submission . . i Marco A. Núñez Rate of Convergence of Calculations with One-Dimensional Dirichlet Wave Functions 449--460 Swapan K. Ghosh and Alok Samanta and B. M. Deb Universal Density Functional Approach to the Calculation of Correlation Energies of Atoms . . . . . . . . . . . . . . . . 461--465 T. E. Simos New Numerov-Type Methods for Computing Eigenvalues, Resonances, and Phase Shifts of the Radial Schrödinger Equation 467--475 Isabel Rozas Atomic Charges Derived from Different Methods: A Comparative Study Applied to SO$_2$ Heterocycles . . . . . . . . . . 477--487 Tiziana Marino and Nino Russo and Marirosa Toscano Density Functional Study of Oxo-Hydroxy Tautomerism of 5-Fluorouracil . . . . . 489--494 Swarna M. Patra and Rama K. Mishra and Bijaya K. Mishra Graph-Theoretic Study of Certain Interstellar Reactions . . . . . . . . . 495--508 Julianto Pranata The Ene Reaction: Comparison of Results of Hartree--Fock, Mòller--Plesset, CASSCF, and DFT Calculations . . . . . . 509--514 Branko S. Jursic Density Functional Theory Study of Difluorovinylidene Isomerization to Difluoroacetylene . . . . . . . . . . . 515--520 Jacques Liévin and Nathalie Vaeck Use of symmetry-adapted Brillouin theorem to analyze the variational content of molecular wave functions along potential energy surfaces: Application to BH$_2$ and PO$_2$ . . . . 521--541 Katarzyna Tkacz-Smiech and Wies\law S. Ptak and Andrzej Kolezynski Electron Density in Metallic Crystal as an Extremal with Moving Boundaries . . . 543--549 Ravindra Tewari Influence of N(1) protonation on the orientation of the N(6) substituent in hypermodified nucleic acid base N$^6$-(${N}$-glycylcarbonyl) adenine . . 551--556
Paul Bracken and Rodney J. Bartlett Calculation of Gaussian Integrals Using Symbolic Manipulation . . . . . . . . . 557--570 Enrico Clementi and Giorgina Corongiu Note on the Atomic Correlation Energy 571--591 Yu. P. Kravchenko and M. A. Liberman On the Application of Extended Precision Arithmetic to Quantum Mechanical Calculations . . . . . . . . . . . . . . 593--601 Michael Filatov and Walter Thiel A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model . . 603--616 Christian Kollmar Convergence Optimization of Restricted Open-Shell Self-Consistent Field Calculations . . . . . . . . . . . . . . 617--637 Branko S. Jursic The Computation of the Potential Energy Surface for H$_2$ + OH $\rightarrow$ H$_2$O + H Using Ab Initio and Density Functional Theory Methods . . . . . . . 639--644 Attila Kovács and István Hargittai Hydrogen-bonding interactions of the trifluoromethyl group: 2-Trifluoromethylvinyl alcohol . . . . . 645--652 Urmas Muinasmaa and Peeter Burk and Jaan Pentchuk Complexes Between Divalent Metals and Carboxylic Acids: Semiempirical Study 653--658 Rudolf Polák and Ivana Paidarová and Philip J. Kuntz On the Fragmentation Dynamics of NH$_3$ $\rightarrow$ NH$_2$ + H. II Diatomics-in-Molecules Potential Energy Surfaces . . . . . . . . . . . . . . . . 659--668
Anonymous Guidelines for Electronic Submission . . I Per-Olov Löwdin Introduction . . . . . . . . . . . . . . 1--2 Ruben Pauncz Reminiscences About Jean-Louis Calais 3--3 John Avery and Wensheng Bian and John Loeser and Frank Antonsen Fourier Transform Approach to Potential Harmonics . . . . . . . . . . . . . . . 5--14 Jan Linderberg Hybrids and Atomic Theory . . . . . . . 15--22 A. John Coleman The AGP Model for Fermion Systems . . . 23--30 I. Mayer Simple Proof of the Pairing Theorem . . 31--33 Andrzej J. Sadlej Constrained Solutions of the Eigenvalue Problem in Truncated Basis Sets . . . . 35--38 Paul G. Mezey Quantum Similarity Measures and Löwdin's Transform for Approximate Density Matrices and Macromolecular Forces . . . 39--48 Zelek S. Herman On the Use of the Character Projection Operator in the Determination of the Symmetry of Molecular Orbitals and in the Construction of Hybrid Bond Orbitals 49--56 Clemens C. J. Roothaan and Shan-Tao Lai Calculation of 3n-j Symbols by Labarthe's Method . . . . . . . . . . . 57--64 Dirk Andrae and Juergen Hinze Numerical Electronic Structure Calculations for Atoms. I Generalized Variable Transformation and Nonrelativistic Calculations . . . . . . 65--91 E. Ley-Koo and C. F. Bunge and R. Jáuregui Evaluation of Relativistic Atomic Integrals Using Perimetric Coordinates 93--97 Vipin Srivastava Integer Quantum Hall Effect on Abacus 99--104 Paul G. Mezey A Proof of the Metric Properties of the Symmetric Scaling-Nesting Dissimilarity Measure and Related Symmetry Deficiency Measures . . . . . . . . . . . . . . . . 105--109 John E. Harriman and Douglas E. Hoch Locality of Exchange Matrices for Common Gaussian Basis Sets . . . . . . . . . . 111--119 Manoj K. Mishra and D. A. Padmavathi and Herschel A. Rabitz Assessing the Options for Identifying Critically Important Potential Surface Regions: Applications to Nonadiabatic Transitions . . . . . . . . . . . . . . 121--131 Maurice Kibler and Levon G. Mardoyan and George S. Pogosyan On a Generalized Oscillator System: Interbasis Expansions . . . . . . . . . 133--148 Shigeru Arimoto and Kenichi Fukui and Hiromu Ohno and Keith F. Taylor and Paul G. Mezey Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. III . . 149--163 P. Weinberger and I. Turek and L. Szunyogh The TB-LMTO Method and Its Relation to the Screened KKR Method . . . . . . . . 165--188 Christer Enkvist and David Edvardsson and Sten Lunell Spin Coupling in Shake-Up Processes . . 189--196 G. G. Hall and D. Rees Spherical Hybrids . . . . . . . . . . . 197--214 Douglas J. Klein and Milan Randi\'c and Darko Babi\'c and Bono Lu\vci\'c and Sonja Nikoli\'c and Nenad Trinajsti\'c Hierarchical Orthogonalization of Descriptors . . . . . . . . . . . . . . 215--222 Jean-Louis Calais and Wolf Weyrich Finite and Infinite Born-von Kármán Regions . . . . . . . . . . . . . . . . 223--227 Alejandro Palma Recurrence Relations and Closed Formulas Connecting Franck--Condon Factors and Squeezed States . . . . . . . . . . . . 229--232 Andrea Peluso and Fabrizio Santoro and Giuseppe Del Re Vibronic Coupling in Electronic Transitions with Significant Duschinsky Effect . . . . . . . . . . . . . . . . . 233--244 Fumitoshi Sato and Yasuhiro Shigemitsu and Isao Okazaki and Shuuichi Yahiro and Masahiro Fukue and Shingo Kozuru and Hiroshi Kashiwagi Development of a New Density Functional Program for All-Electron Calculation of Proteins . . . . . . . . . . . . . . . . 245--256 Holger Meißner and E. Otto Steinborn Iterative Determination of Eigenvalues of the Time-Independent Schrödinger Equation by the Use of the Generalized Bloch Equation . . . . . . . . . . . . . 257--268 Alexei M. Frolov and Vedene H. Smith Jr. Exact Finite Series for the Few-Body Auxiliary Functions . . . . . . . . . . 269--278 Nimrod Moiseyev Localization of Multiphoton Ionization/Dissociation Resonance Wave Functions in AC Fields . . . . . . . . . 279--285
Toshikatsu Koga and Tomomi Tanabe and Ajit J. Thakkar Radial Limit of Lithium Revisited . . . 287--290 J. V. Ortiz Partial third-order quasiparticle theory: An application to the photoelectron spectrum of S-tetrazine 291--299 Ana Martínez and Alberto Vela and Dennis R. Salahub Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al$_4$ and Al$_4^{+1}$ . . . . . . . . . . . . 301--311 Hans Ågren and Faris Gel'Mukhanov and Christoph Liegener Band Theory vs. Exciton Theory Interpretations of X-Ray Spectra of Oligomers and Polymers . . . . . . . . . 313--332 Jozef Má\vsik and Ján Urban and Pavel Mach and Ivan Huba\vc Applicability of multireference many-body perturbation theory to the Ne$_2^+$ molecule . . . . . . . . . . . 333--343 H. Guo and J. Paldus Estimates of the Structure and Dimerization Energy of Polyacetylene from Ab Initio Calculations on Finite Polyenes . . . . . . . . . . . . . . . . 345--360 Yuanhe Huang and Mayumi Okada and Kenichi Fukui and Kazuyoshi Tanaka and Hiroo Aoki and Tokio Yamabe Mixing of triply degenerated molecular orbitals in C$_{60}^{2-}$ and C$_{60}^{3-}$ . . . . . . . . . . . . . 361--366 Au Chin Tang and Fu Qiang Huang Electronic Structure of Icosahedral Fullerenes . . . . . . . . . . . . . . . 367--371 O. Tapia and V. Moliner and J. Andrés A quantum electronic theory of chemical processes --- The inverted energy profile case: CH$_3^+$ + H$_2$ reaction 373--391 H.-Y. Zhu and T. G. Schmalz and D. J. Klein Alternant Boron Nitride Cages: A Theoretical Study . . . . . . . . . . . 393--401 R. Lefebvre and O. Atabek Gauges and fluxes in multiphoton absorption by H$_2^+$ . . . . . . . . . 403--414 Göran Bergson and Jean-Louis Calais and Jorge Morales and Yngve Öhrn Vibrational Motion in Isotopomers of the HeH$^+$ Molecular Ion: An Application of the Electron Nuclear Dynamics Method . . 415--424 Péter R. Surján Charge vs Spin Density Waves in the Fullerene Polymer . . . . . . . . . . . 425--435 Anna Pohl and Jean-Luc Brédas Influence of Silicon Atoms on the $\pi$-Conjugation in Electroluminescent Polymers . . . . . . . . . . . . . . . . 437--440 Peter B. Karadakov and Michaela Ellis and Joseph Gerratt and David L. Cooper and Mario Raimondi The Electronic Structure of Borabenzene: Combination of an Aromatic $\pi$-Sextet and a Reactive $\sigma$-Framework . . . 441--449 G. Berthier and M. Defranceschi and J. Navaza and G. Tsoucaris Form Factors Directly Determined from Momentum Space Hartree--Fock Solutions: H$_2$ and Li$_2$ . . . . . . . . . . . . 451--457 Sylvio Canuto Electron Correlation Effects on the Angular Momentum Anisotropies of the Dipole Polarizabilities of the First-Row Stable Atomic Anions . . . . . . . . . . 459--463 Michael S. Deleuze and Lorenz S. Cederbaum Correlation Effects in the Valence X-Ray Photoionization Spectra of Ethylene, Butadiene, and Hexatriene . . . . . . . 465--481 Michael S. Deleuze and Barry T. Pickup The Coupled Perturbed Electron Propagator in the Two-Particle-Hole and Extended Two-Particle-Hole Tamm--Dancoff Approximations . . . . . . . . . . . . . 483--509 Gerald H. Lushington and Pablo J. Bruna and Friedrich Grein Electron-spin magnetic moments of the $^2\Sigma^+$ ions Li$_2^+$, Li$_2^-$, and Be$_2^+$: An ab initio ROHF study 511--521 Mariona Sodupe and Vicenç Branchadell and Antonio Oliva and Juan Bertran Theoretical study of ScCO$_2^+$ . . . . 523--528 Zden\vek Slanina and Shyi-Long Lee and Ludwik Adamowicz C$_{80}$, C$_{86}$, C$_{88}$: Semiempirical and Ab Initio SCF Calculations . . . . . . . . . . . . . . 529--535 Kersti Hermansson and Michael Probst Correlation Between Intramolecular Bond Distances and Stretching Vibrations for Polar Molecules: An Ab Initio Study . . 537--546 Richard D. Harcourt Valence Bond Studies of the $D_{2h}$ Isomer of $O_4$: An Interim Report . . . 547--555 Pavel Neogrády and Vladimir Kellö and Miroslav Urban and Andrzej J. Sadlej Ionization Potentials and Electron Affinities of Cu, Ag, and Au: Electron Correlation and Relativistic Effects . . 557--565 G. Berthier and R. Savinelli and A. Pullman Theoretical Study of the Binding of the Chloride Anion to Water and Alcohols . . 567--574 Leif A. Eriksson and Olga L. Malkina and Vladimir G. Malkin and Dennis R. Salahub Investigation of Mössbauer Parameters for a Set of Iodine Compounds Using Gradient-Corrected Density Functional Theory . . . . . . . . . . . . . . . . . 575--583 Milan Randi\'c Resonance in Catacondensed Benzenoid Hydrocarbons . . . . . . . . . . . . . . 585--600
Marcel Nooijen and Rodney J. Bartlett Analysis of Long-Range Effects in Many-Body Correlation Approaches for One-Dimensional Periodic Systems . . . . 601--614 Edward H. Younk and A. Barry Kunz An Ab Initio Investigation of the Electronic Structure of Lithium Azide (LiN$_3$), Sodium Azide (NaN$_3$), and Lead Azide (Pb (N$_3$)$_2$) . . . . . . 615--621 M. Seel Core-Level Shifts and Their Relation to Surface Effects and Dimensionality of a System . . . . . . . . . . . . . . . . . 623--629 Janos J. Ladik Correlation-Corrected Energy Band (Level) Structures of Low-Dimensional Systems . . . . . . . . . . . . . . . . 631--635 Kazuyoshi Tanaka and Hiroki Ago and Tokio Yamabe and Kenji Okahara and Mayumi Okada Bond Alternation in Carbon Nanotubes Including $\sigma$-Electrons . . . . . . 637--644? Peter Fulde and Patrick Unger and Jun-Ichi Igarashi Spectral Densities of Infinite Systems with Strong Electron Correlations . . . 645--653 Sven Larsson and Lucia Rodriguez-Monge Conductivity in Polyacetylene. VI. Semiconductor-Metal Transition of Alkali-Doped Polymer . . . . . . . . . . 655--665 Karl-Fredrik Berggren and Chuan-Kui Wang Different Orbitals for Different Electrons in a System of Intersecting Quantum Wires . . . . . . . . . . . . . 667--673 Lawrence J. Dunne and John N. Murrell and Erkki J. Brändas Off-Diagonal Long-Range Order, $\eta$-Pairing, and Friedel Oscillations in High T$_c$ Cuprate Superconductors and the Ground State of the Extended Hubbard Model . . . . . . . . . . . . . 675--684 Karl Jug and André M. Schmidt and Heiko Gerwens Electrostatic Model Calculations on Multiple Adsorption at NaCl Surfaces . . 685--693 N. H. March Some Cluster and Condensed-Phase Properties of Light Elements: B to P . . 695--707 I. Flamant and J. Delhalle and J. G. Fripiat Numerical Study of the Exchange Effects in the Valence and Core Energy Bands of the Metallic Lithium Chain . . . . . . . 709--718 H. O. Karlsson and G. L. Bendazzoli and O. Goscinski and S. Evangelisti Density of States of Alternant Cyclic Polyenes (CH)N by a Direct Lanczos Method . . . . . . . . . . . . . . . . . 719--728 Arvids Stashans and Sten Lunell Semiempirical Calculations on WO$_3$ and M$_x$WO$_3$ Crystals (M = H, Li, Na) . . 729--735 Yulia V. Novakovskaya and Nikolai F. Stepanov The Problem of Small Negatively Ionized Water Clusters . . . . . . . . . . . . . 737--748 Lars G. M. Pettersson and Hans Ågren and Britta L. Schürmann and Andreas Lippitz and Wolfgang E. S. Unger Assembly and Decomposition of Building Blocks to Analyze Polymer NEXAFS Spectra 749--765 Leonardo Pardo and Harel Weinstein On the Structure and Activity of Membrane Receptors: A Computational Simulation of Ligand-Triggered Activation in a Model 5-HT$_{1A}$ Receptor . . . . . . . . . . . . . . . . 767--780 Marshall G. Cory and Krassimir K. Stavrev and Michael C. Zerner An Examination of the Electronic Structure and Spectroscopy of High- and Low-Spin Model Ferredoxin via Several SCF and CI Techniques . . . . . . . . . 781--795 Leo Klasinc and Ljiljana Pa\vsa-Toli\'c and Dra\vzen Viki\'c-Topi\'c and Jan V. Knop and Sean P. McGlynn Long-range electronic interactions in androstanediones . . . . . . . . . . . . 797--803
Tanja van Mourik and Robert Jan Vos and Joop H. van Lenthe and Frans B. van Duijneveldt Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer . . . . . . . . . . . . . . 805--815 Jayanta Sarkar and Manas Banerjee and Asok K. Mukherjee Lucas Sequences and Fibonacci Triads of Graphs in PMO Calculation on the Charge-Transfer Bands of a Series of EDA Complexes: Correlation with Experimental and AM1 Results . . . . . . . . . . . . 817--825 Rafael Almeida and Daniel A. Morales Exact Solution to a General Quantum Mechanical Problem with Time-Dependent Boundary Conditions . . . . . . . . . . 827--833 Jacek Karwowski and Oscar N. Ventura and Ma\lgorzata Bancewicz Density of Levels in Vibrational Spectra of Molecules . . . . . . . . . . . . . . 835--842 Sidi Mohamed Mekelleche and Abdellatif Baba-Ahmed Calculation of the One-Electron Two-Center Integrals Over Slater-Type Orbitals by Means of the Ellipsoidal Coordinates Method . . . . . . . . . . . 843--852 O. V. Sizova and V. I. Baranovski and N. V. Ivanova and A. I. Panin Semiempirical Calculations of Electronic Spectra of Ru(II) and Ru(III) Compounds in Restricted Active Space CI Approximation . . . . . . . . . . . . . 853--860 Robert L. Bell and Deni L. Taveras and Thanh N. Truong and Jack Simons A Direct Ab Initio Dynamics Study of the Water-Assisted Tautomerization of Formamide . . . . . . . . . . . . . . . 861--874 Nick Gonzales and Jack Simons $^{13}$C carbonyl chemical shielding tensors: Comparing SCF, MBPT (2), and DFT predictions to experiment . . . . . 875--894 V. Nolting and W. S. Verwoerd Extrapolation of real-space quantum chemical calculations from finite-size supercells to the ideal infinite system. III. Application to two-dimensional systems . . . . . . . . . . . . . . . . 895--911
Frank E. Harris New Approach to Calculation of the Leaky Aquifer Function . . . . . . . . . . . . 913--916 Tapan K. Ghanty and Swapan K. Ghosh Density Functional Study of the Relationship Between Energy, Hardness, and Polarizability of Molecules in Nonequilibrium Situations . . . . . . . 917--926 J. C. Pinheiro and A. B. F. Da Silva and M. Trsic Generator Coordinate Hartree--Fock Method Applied to the Choice of a Contracted Gaussian Basis for the Second-Row Atoms . . . . . . . . . . . . 927--934 H. Ta\cseli and A. Zafer Bessel Basis with Applications: $N$-Dimensional Isotropic Polynomial Oscillators . . . . . . . . . . . . . . 935--947 H. Ta\cseli Modified Laguerre Basis for Hydrogen-like Systems . . . . . . . . . 949--959 Jacob Katriel Products of Class Sums of the Symmetric Group: Rules of Partial Elimination . . 961--979 Daren Guan and Xizhang Yi and Shiliang Ding and Benhui Yang Application of the Lie Algebraic Approach to Diffractionally and Rotationally Inelastic Molecule-Surface Scattering . . . . . . . . . . . . . . . 981--989 D. W. Gilmore and P. M. Kozlowski and D. B. Kinghorn and L. Adamowicz Analytic First Derivatives for Explicitly Correlated, Multicenter, Gaussian Geminals . . . . . . . . . . . 991--999 S. A. Alexander and R. L. Coldwell Atomic Wave Function Forms . . . . . . . 1001--1022 Jeremy N. S. Evans and C. R. Bowers Biomolecular NMR Spectroscopy . . . . . 1023
Anonymous Guidelines for Electronic Submission . . XI Anonymous Volume Table of Contents . . . . . . . . I R. López-Boada and R. Pino and E. V. Ludeña Explicit Expressions for T$_s[\rho]$ and E$_x[\rho]$ by Means of Padé Approximants to Local-Scaling Transformations . . . . 1025 R. M. Shroll and W. D. Edwards Restricted CIS Gradients via CPHF Equations . . . . . . . . . . . . . . . 1037 I. B. Bersuker and M. K. Leong and J. E. Boggs and R. S. Pearlman A Method of Combined Quantum Mechanical (QM)/Molecular Mechanics [MM] Treatment of Large Polyatomic Systems with Charge Transfer Between the QM and MM Fragments 1051 F. T. Newman A very accurate grid method for the solution of Schrödinger equations: The helium ground state . . . . . . . . . . 1065--1078 E. De Prunelé Power Series with Rational Coefficients for Two-Electron Atom Energies . . . . . 1079--1089 A. Derecskei-Kovacs and D. S. Marynick Nonempirical Wave Functions for Very Large Molecules. III. Extension of the PRDDO/M and PRDDO/M/FCP Method to Main-Row Elements Ga--Br . . . . . . . . 1091 V. Sreedhara Rao and A. K. Chandra A Study of Bond-Cleavage and Bond-Formation Processes in Some Simple Metathesis Reactions . . . . . . . . . . 1099--1106 N. S. Mosyagin and A. V. Titov and Z. Latajka Generalized Relativistic Effective Core Potential: Gaussian Expansions of Potentials and Pseudospinors for Atoms Hg Through Rn . . . . . . . . . . . . . 1107--1122 J. Oberbrodhage and H. Morgner and O. Tapia and H. O. G. Siegbahn Molecular Dynamics Simulation of the Free Surface of Liquid Formamide . . . . 1123--1131 C. Enkvist Strategies and Applications in Quantum Chemistry: From Molecular Astrophysics to Molecular Engineering. Edited by Y. Ellinger and M. Defranceschi . . . . . . 1133 Anonymous Volume Title Page . . . . . . . . . . . 1135
Anonymous Introduction . . . . . . . . . . . . . . 1--5 A. Holas and N. H. March Force Balance Equations in Inhomogeneous Classical and Quantal Liquids . . . . . 21--29 U. Fano Evolution of Atomic-Molecular Eigenchannels . . . . . . . . . . . . . 31--33 Haruo Hosoya Back-of-envelope derivation of the analytical formulas of the atomic wave functions of a $D$-dimensional atom . . 35--42 Péter R. Surján and C. Pérez Del Valle and Luis Lain Third-Order Many-Body Perturbation Theory for Intermolecular Interactions. I. Hartree--Fock Level . . . . . . . . . 43--51 O. Atabek Nonadiabatic Effects in Multiphoton Dissociation Dynamics . . . . . . . . . 53--61 Herbert A. Früchtl and Rick A. Kendall and Robert J. Harrison and Kenneth G. Dyall An Implementation of RI-SCF on Parallel Computers . . . . . . . . . . . . . . . 63--69 Z.-G. Yi and D. Bek\vsi\'c and D. A. Micha Time Evolution of CO Vibrational Populations During Photodesorption by Light Pulses . . . . . . . . . . . . . . 71--83 János Pipek and Imre Varga Statistical Electron Densities . . . . . 85--93 T. Grabo and E. K. U. Gross The Optimized Effective Potential Method of Density Functional Theory: Applications to Atomic and Molecular Systems . . . . . . . . . . . . . . . . 95--110 R. Lefebvre Adiabaticity and Gauge Transformations for an Oscillator Coupled to a Single-Mode Field . . . . . . . . . . . 111--119 Lawrence R. Pratt and Gregory J. Tawa and Gerhard Hummer and Angel E. García and Steven A. Corcelli Boundary Integral Methods for the Poisson Equation of Continuum Dielectric Solvation Models . . . . . . . . . . . . 121--141
Gregory J. Tawa and Richard L. Martin and Lawrence R. Pratt Reaction Field Spectral Shifts with Semiempirical Molecular Orbital Theory 143--155 Per-Olov Löwdin Some Aspects on the Development of the Natural Sciences and Their Importance for Modern Society and for Our Global Environment . . . . . . . . . . . . . . 157--169 Guan-Zhi Ju and Ning Ju On Intra- and Interpair Electron Correlation in LiF$_2$ . . . . . . . . . 171--174 David E. Parry Ab Initio Propagator Analysis of the Valence Double-Ionization Spectra of Propyne . . . . . . . . . . . . . . . . 175--182 Maciej Gutowski and Piotr Skurski and Kenneth D. Jordan and Jack Simons Energies of Dipole-Bound Anionic States 183--191 Brett I. Dunlap Accurate Density-Functional Calculations on Large Systems . . . . . . . . . . . . 193--203 Peter Politzer and Jorge M. Seminario and Monica C. Concha and Angélica G. Zacariás Density-Functional Investigation of Some Decomposition Routes of Methyl Nitrate 205--210 L. Zülicke and F. Ragnetti and R. Neumann and Ch. Zuhrt Ionized van der Waals Systems: Structure and Interactions . . . . . . . . . . . . 211--222 Miguel Castro The role of the Jahn--Teller distortions on the structural, binding, and magnetic properties of small Fe$_n$ clusters, $n \leq 7$ . . . . . . . . . . . . . . . . 223--230 S. Arulmozhiraja and P. Kolandaivel Studies of Chemical Hardness and Chemical Potential on Isomers and Hardness Profiles of Hydrogen-Bonded Systems . . . . . . . . . . . . . . . . 231--242 M. S. Miao and P. E. Van Camp and V. E. Van Doren and J. J. Ladik and J. W. Mintmire An LDA Calculation of the Conformation and Electronic Structure of Polytetrafluoroethylene . . . . . . . . 243--246 Tian-Lang Chen and Shen-Xiu Xiao and Ping Li Studies on the Electronic Structure and Chemical Bond of Urea-Nitrate . . . . . 247--248 Carlos Kubli-Garfias and Ricardo Vazquez and Jesús Mendieta Comparative AM1 Study of the Electronic Structure of Etiocholanes . . . . . . . 249--254 Branko S. Jursic Computation of Some Ionization Potentials for Second-Row Elements by Ab Initio and Density Functional Theory Methods . . . . . . . . . . . . . . . . 255--261 Branko S. Jursic Computation of Geometries and Frequencies of Singlet and Triplet Nitromethane with Density Functional Theory Using Gaussian-Type Orbitals . . 263--269
Seán E. McGlynn and Robert J. Livingston The Distribution of Polynuclear Aromatic Hydrocarbons Between Aquatic Plants and Sediments . . . . . . . . . . . . . . . 271--283 Matthias Ernzerhof and John P. Perdew and Kieron Burke Coupling-Constant Dependence of Atomization Energies . . . . . . . . . . 285--295 E. A. Boudreaux and E. Baxter QR-SCMEH-MO calculations on lanthanide systems. IV. The [SmCp*]$_4$ cluster . . 297--300 Masaki Mitani and Yuriko Aoki and Akira Imamura Geometry Optimization of Polymers by the Elongation Method . . . . . . . . . . . 301--323 Yuriko Aoki and Tomofumi Tada and Akira Imamura Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge-Transfer Complexes . . . . . . . 325--336 Shyi-Long Lee and Chung-Kung Lee Heterogeneous Reactions Over Fractal Surfaces: A Multifractal Scaling Analysis . . . . . . . . . . . . . . . . 337--350 Wolfgang Förner Davydov Solitons in Proteins . . . . . . 351--377 Janos Ladik Outlines of a General Framework of Cancer Initiation in the Cell . . . . . 379--385 B. Bor\vstnik and D. Pumpernik and D. Lukman Computer Simulation of DNA Sequential Correlations . . . . . . . . . . . . . . 387--392
S. G. Christov Two Approaches to Stochastic Rate Theory 393--401 Pranab Sarkar and S. P. Bhattacharyya Tunneling Dynamics of One- and Two-Dimensional Cubic Oscillators with Randomly Fluctuating Harmonic Force Constants: A Numerical Experiment . . . 403--409 Marie-Bernadette Lepetit and Lilian Lafon and Xavier Lafage Box Orbitals for Extended Systems . . . 411--420 Britt Friis-Jensen and Sten Rettrup and C. R. Sarma Indexing Scheme for Classes of ${\cal S}_N$; Partitions of $N$ . . . . . . . . 421--426 E. I. Proynov and S. Sirois and D. R. Salahub Extension of the LAP Functional to Include Parallel Spin Correlation . . . 427--446 Fujiang Ding and Liangfu Zhang HNNH$_3$, A New Possible Isomer of N$_2$H$_4$: An Ab Initio Study . . . . . 447--452 Kiyoshi Tanaka and Helge Johansen On the electronic structure of Cu(H$_2$O)$_6$$^{2+}$ . . . . . . . . . 453--458 Shu-Hui Cai and Chun-Wan Liu Studies on the Band Structures of Some Low-Temperature Superconductors . . . . 459--472 E. B. Starikov Polyiodide Chains in Crystalline Organic Iodides: Ab Initio Hartree--Fock Crystal Orbital Study . . . . . . . . . . . . . 473--479 V. Gineityte Interpretation of Energy Bands of Polyethylene in Terms of Effective Interactions Between First- and Second-Neighboring CH$_2$ Groups . . . . 481--494
K. Runge and J. R. Sabin Introduction to the Workshop on Properties of Molecules in Strong Magnetic Fields . . . . . . . . . . . . 495--496 Anonymous List of participants . . . . . . . . . . 497--499 P. Schmelcher and L. S. Cederbaum Molecules in Strong Magnetic Fields: Some Perspectives and General Aspects 501--511 Yu. P. Kravchenko and M. A. Liberman Application of Gaussian-Type Basis Sets to Ab Initio Calculations in Strong Magnetic Fields . . . . . . . . . . . . 513--522 Matthew D. Jones and Gerardo Ortiz and David M. Ceperley Many-Body Approaches to Atoms and Molecules in External Magnetic Fields 523--552 P. Schmelcher Exploring the Topology of Potential Energy Surfaces of the H$_2^+$ Ion in the Presence of a Strong Magnetic Field 553--560 Keith Runge and John R. Sabin Electronic Properties of H$_2^+$, H$_2$, and LiH in High Magnetic Fields . . . . 561--570 Remy Jost Magnetic Field Control of Molecular Dissociation Energies . . . . . . . . . 571--580 Brian Kendrick The Effects of Pseudomagnetic Fields in Molecular Spectra and Scattering . . . . 581--597 William A. Parkinson and Jens Oddershede Response Function Analysis of Magnetic Optical Rotation . . . . . . . . . . . . 599--605 Andrew W. Maverick and Leslie G. Butler Chemical Systems for Exploration of High Magnetic Field Effects . . . . . . . . . 607--611 André D. Bandrauk and J. Ruel and Tao Zuo and Hengtai Yu Controlling Electrons with Intense Laser and Magnetic Fields . . . . . . . . . . 613--617 Johndale C. Solem and Maurice G. Sheppard Experimental Quantum Chemistry at Ultrahigh Magnetic Fields: Some Opportunities . . . . . . . . . . . . . 619--628 N. S. Sullivan Molecular Spectroscopy at Very High Magnetic Fields . . . . . . . . . . . . 629--633 James W. King and Stephen P. Molnar Correlation of Organic Diamagnetic Susceptibility with Structure via the Integrated Molecular Transform . . . . . 635--645
Anonymous Volume Table of Contents . . . . . . . . I H. Le Rouzo Multipole Expansion of Cartesian Gaussian Orbitals About a New Origin . . 647--653 N. M. Avram and Gh. E. Dr\uag\uanescu Franck--Condon Factors for the Morse Potential . . . . . . . . . . . . . . . 655--660 Yi-Xuan Wang and Yu-Xiang Bu and Cong-Hao Deng Effect of Different Subsets on Convergence Patterns of Hyperspherical Harmonic Expansion for the S States of the Helium Atom . . . . . . . . . . . . 661--668 Zbigniew Zimpel and Paul G. Mezey Molecular Geometry and Symmetry from a Differential Geometry Viewpoint . . . . 669--678 Thomas Krüger EPR Correlations in the Molecular Domain 679--687 R. H. Abu Eittah and M. M. Hamed and A. A. Mohamed Electronic Absorption Spectra of Some Nicotinamides and Nicotinic Acids. Molecular Orbital Treatment . . . . . . 689--701 Ming Li Role of oxygen content in electronic structures of Ba$_{0.6}$ K$_{0.4}$ BiO$_{3-\delta}$ . . . . . . . . . . . . 703--710 Ming-Ju Huang and John D. Watts and Nicholas Bodor Theoretical studies of inclusion complexes of $\beta$-cyclodextrin with methylated benzoic acids . . . . . . . . 711--719 Johan Wouters and François Durant and Beno\^\it Champagne and Jean-Marie André Electronic Properties of Flavins: Implications on the Reactivity and Absorption Properties of Flavoproteins 721--733 E. R. Pike and S. Sarkar and E. Deumens The Quantum Theory of Radiation . . . . 735--735 N. Flocke Symmetric group approach to relativistic CI. IV. Representations of one-electron spin operators and their products in a symmetric group-adapted basis of $N$-electron spin functions . . . . . . 737--737 Anonymous Volume Title Page . . . . . . . . . . . 739
John L. Graves Generalized Double Exponential Potential Functions for Diatomic Molecules . . . . 1--8 S. S\vuba and M. A. Whitehead Spontaneous Symmetry Breaking and Electron Correlation . . . . . . . . . . 9--17 Siqun Huang and Jonathan E. Kenny A method to evaluate the Sachs formula 19--36 L. F. Chibotaru and F. Cimpoesu Vibronic Instability of Molecular Configurations in, the Hartree--Fock--Roothaan Approximation 37--48 Alexander A. Tulub and Evgenii K. Skaletskii and Vassilii E. Stefanov Quantum Field Lability Indexes of Ligands for Predicting Some Properties of Platinum Complexes . . . . . . . . . 49--57 E. Buendía and F. J. Gálvez and A. Sarsa Hartree--Fock wave functions with a modified GTO basis for atoms . . . . . . 59--64 Ramon M. Sosa and Patricia Gardiol Electronic Structure and Properties of the Carbonyls TiCO, and Ti$_7$CO and Carbenes TiCH$_2$ and Ti$_7$CH$_2$ by Density Functional Methods . . . . . . . 65--73 Branko S. Jursic An Accurate Evaluation of Activation Barriers for Hydrogen Abstraction Reactions with Becke's 88 Density Functional Theory and High-Level G1 and G2 Ab Initio Methods . . . . . . . . . . 75--82 Stefano Evangelisti An ab initio study of the N$_8$ C$_{12}$ heterofullerene . . . . . . . . . . . . 83--88 Benhui Yang and Shenglu Lin and Shiliang Ding Semiclassical Calculation of Rotational Excitation of Atom-Symmetric Top Scattering . . . . . . . . . . . . . . . 89--96
C. Valdemoro and M. P. De Lara-Castells and R. Bochicchio and E. Perez-Romero Relevant Space Within the Spin-Adapted Reduced Hamiltonian Theory. I. Study of the BH Molecule . . . . . . . . . . . . 97--105 C. Valdemoro and M. P. De Lara-Castells and R. Bochicchio and E. Pérez-Romero Relevant space within the spin-adapted reduced Hamiltonian theory. II. Study of the $\pi$ cloud in benzene and naphthalene . . . . . . . . . . . . . . 107--119 Juan Carlos Paniagua and Albert Moyano Localization-Consistent Electronic Energy Partitions . . . . . . . . . . . 121--126 S. Kh. Samvelyan $N$-Representability of Diagonal Elements of Second-Order Reduced Density Matrices . . . . . . . . . . . . . . . . 127--142 Herbert F. M. Dacosta and Milan Trsic and Alfredo M. Simas Hydrogen-Type Orbitals in Terms of Gaussian Functions . . . . . . . . . . . 143--150 Dage Sundholm and Edgar Ottschofski Relativistic multiconfiguration Hartree--Fock by means of direct perturbation theory . . . . . . . . . . 151--158 Daren Guan and Shiliang Ding and Benhui Yang and Xizhang Yi Lie algebraic approach to the collinear collisions between two diatomic molecules . . . . . . . . . . . . . . . 159--165 Luis Serrano-Andrés and Markus P. Fülscher and Gunnar Karlström Solvent Effects on Electronic Spectra Studied by Multiconfigurational Perturbation Theory . . . . . . . . . . 167--181 O. V. Sizova and V. I. Baranovski and N. V. Ivanova and A. I. Panin Electronic Structure and Spectra of Ruthenium Binuclear Complexes: Localized Versus Delocalized Model . . . . . . . . 183--193 Stanislav Ivanov Erratum: Simple modification of the Lee--Yang--Parr correlation functional to satisfy exact nonuniform scaling requirements . . . . . . . . . . . . . . 195--195
Kakali Datta and Asok K. Mukherjee Method for construction of characteristic polynomials via graph linearization . . . . . . . . . . . . . 199--204 J. Morales and J. J. Peña and P. Portillo and G. Ovando and V. Gaftoi Generalization of the Blanchard's rule 205--211 Alejandro Saenz and Tanja Asthalter and Wolf Weyrich Methods for the calculation of spherically averaged Compton profiles with GTOs . . . . . . . . . . . . . . . 213--223 Maria Barysz and Andrzej J. Sadlej and Jaap G. Snijders Nonsingular two/one-component relativistic Hamiltonians accurate through arbitrary high order in $\alpha^2$ . . . . . . . . . . . . . . . 225--239 R. L. Pavlov and J. Maruani and Ya. I. Delchev and R. McWeeny Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional . . . . . . . . . . . 241--256 R. L. Pavlov and F. E. Zakhariev and A. I. Delchev and J. Maruani Density functional theory for open-shell systems using a local-scaling transformation scheme. II. Euler--Lagrange equation for $f(r)$ versus that for $\rho(r)$ . . . . . . . 257--268 E. Ley-Koo and K. P. Volke-Sepúlveda The helium atom in a semi-infinite space limited by a paraboloidal boundary . . . 269--275 J. G. Ramos and A. R. Vasconcellos and Roberto Luzzi Physicochemical aspects of an industrial process . . . . . . . . . . . . . . . . 277--285
F. A. Matsen and L. L. Campbell The Freeon Theory of Magnetism. I. The Heisenberg Interaction . . . . . . . . . 287--297 F. A. Matsen and L. L. Campbell The Freeon Theory of Magnetism. II. Molecular Magnets . . . . . . . . . . . 299--304 Pancracio Palting Harmonic Oscillator Tensors. IV. A Tensorial Approach to Internal Rotations in Molecules . . . . . . . . . . . . . . 305--315 Amlan K. Roy and Ranbir Singh and B. M. Deb Density Functional Calculations on Triply Excited States of Lithium Isoelectronic Sequence . . . . . . . . . 317--332 Michael C. Böhm and Joachim Schulte and Johannes Schütt and Thomas Schedel-Niedrig and Harald Werner and Robert Schlögl Ba$_x$C$_{60}$ fullerides: $\pi$ Electronic peculiarities of the C$_{60}$ molecule and their consequences for the solid state . . . . . . . . . . . . . . 333--373 Olle Matsson Book Review: \em The reaction path in chemistry: current approaches and perspectives, D. Heidrich, Editor . . . 375--375
N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . 377--377 Gérard G. Emch Foundations of Quantum Mechanics: Building on von Neumann's Heritage . . . 379--387 William G. Faris Does Quantum Probability Predict Frequency? . . . . . . . . . . . . . . . 389--398 Michael E. Kellman Nonrigid Systems in Chemistry: A Unified View . . . . . . . . . . . . . . . . . . 399--409 Norman H. March and Sabre Kais Kinetic Energy Functional Derivative for the Thomas--Fermi Atom in $D$ Dimensions 411--413 N. Trinajsti\'c and S. Nikoli\'c and Z. Mihali\'c On Computing the Molecular Detour Matrix 415--419 D. J. Klein and H. Zhu and R. Valenti and M. A. Garcia-Bach Many-Body Valence-Bond Theory . . . . . 421--438 David L. Cooper and Thorstein Thorsteinsson and Joseph Gerratt Fully Variational Optimization of Modern VB Wave Functions Using the CASVB Strategy . . . . . . . . . . . . . . . . 439--451 Daniel Sánchez-Portal and Pablo Ordejón and Emilio Artacho and José M. Soler Density-Functional Method for Very Large Systems with LCAO Basis Sets . . . . . . 453--461 O. Dolgounitcheva and V. G. Zakrzewski and J. V. Ortiz Comparison of Electron Propagator Methods for Calculating Electron Detachment Energies of Anions . . . . . 463--469 H. Kawabe and K. Kodama and H. Nagao and K. Nishikawa Finite Temperature Ab Initio Calculation by Path Integral Monte Carlo Method . . 471--476 Thomas L. Beck Real-Space Multigrid Solution of Electrostatics Problems and the Kohn--Sham Equations . . . . . . . . . . 477--486 R. Lefebvre and A. Palma Floquet Quasi-Energies and Eigenfunctions of the Parabolic Barrier 487--497 Katarzyna Tkacz-\'Smiech and W. S. Ptak Maximum Principles in DFT from Reciprocal Variational Problem . . . . . 499--501 S. Chelkowski and C. Foisy and A. D. Bandrauk Exact Numerical Calculations of Dissociative-ionization of Molecular ions in Intense Laser Fields: Non-Born--Oppenheimer Dynamics . . . . . 503--512 Song-Tao Dai and Peter Winkler A Quadrature Formula for Correlation Integrals . . . . . . . . . . . . . . . 513--518 Gustavo A. Arteca Shape Transitions in Polymer Mushrooms Compressed by a Finite-Size Obstacle . . 519--530 J. Bernholc and E. L. Briggs and D. J. Sullivan and C. J. Brabec and M. Buongiorno Nardelli and K. Rapcewicz and C. Roland and M. Wensell Real-Space Multigrid Methods for Large-Scale Electronic Structure Problems . . . . . . . . . . . . . . . . 531--543 Yasuyuki Ishikawa and Konrad Koc Relativistic Many-Body Perturbation Calculations for Zn and Cd and Their Singly Ionized Ions . . . . . . . . . . 545--554 Donald R. Beck Hyperfine Structure Constants of $(d + s)^3$ States in La I and the Zr II and Hf II Isoelectronic Sequences . . . . . 555--564 Jonathan C. Boettger Scalar-relativistic LCGTO DFT calculations for atoms using the Douglas--Kroll transformation . . . . . 565--574 S. Kotochigova and H. Levine and I. Tupitsyn Correlated Relativistic Calculation of the Giant Resonance in the Gd$_3^+$ Absorption Spectrum . . . . . . . . . . 575--584 Joseph M. Paikeday Effective Potential for $e$-Atom Scattering by DCS Minimization at Intermediate Energies . . . . . . . . . 585--590 Charles A. Weatherford and Mei Dong and Bidhan C. Saha Low-energy electron scattering from a model H$_2$ potential using finite elements in two dimensions . . . . . . . 591--600 T. Levitina and E. J. Brändas Scattering by a Potential Separable in Ellipsoidal Coordinates . . . . . . . . 601--608 Jerzy Cioslowski and Xiang Gao Transannular interactions in S$_8$$^{2+}$ and Se$_8$$^{2+}$: Reality or artifact? . . . . . . . . . . . . . . 609--616 O. Atabek Laser-induced alignment dynamics in multiphoton dissociation of H$_2^+$ . . 617--624 J. R. Sambrano and J. Andrés and A. Beltrán and F. R. Sensato and E. R. Leite and F. M. L. G. Stamato and E. Longo An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO$_2$ (110) surface models . . . . . . 625--631 K. Fink and C. Wang and V. Staemmler Ab initio calculations of the magnetic exchange coupling in sulfur-bridged binuclear Ni(II) complexes . . . . . . . 633--641 William R. Rocha and Wagner B. De Almeida Reaction path for the insertion reaction of SnCl$_2$ into the Pt\singlebondCl bond: An ab initio study . . . . . . . . 643--650 G. P. Das and D. S. Dudis Study of Ground and Excited States of Doped Polyacetylene . . . . . . . . . . 651--654 J. Hernández-Rojas and A. Ruiz and J. Bretón and J. M. Gomez Llorente Free and hindered rotations in endohedral C$_{60}$ fullerene complexes 655--663 Takao Kobayashi and Kotoku Sasagane and Kizashi Yamaguchi Calculation of Frequency-Dependent Polarizabilities for Open-Shell Systems at the Second-Order Mòller--Plesset Perturbation Theory Level Based on the Quasi-Energy Derivative Method . . . . . 665--677 Denis Jacquemin and Beno\^\it Champagne and Jean-Marie André Electron Correlation Effects upon the Static (Hyper)polarizabilities of Push-Pull Conjugated Polyenes and Polyynes . . . . . . . . . . . . . . . . 679--688 Beno\^\it Champagne Vibrational Versus Electronic First Hyperpolarizabilities of Mono- and Disubstituted Benzenes: An Ab Initio Coupled Hartree--Fock Investigation . . 689--696 Hidemi Nagao and Koji Ohta and Masayoshi Nakano and Kizashi Yamaguchi Theoretical Studies of Second Hyperpolarizability by Path Integral Method: Effects of External Magnetic Field . . . . . . . . . . . . . . . . . 697--707 João M. Marques Cordeiro C\singlebondH\dottedbondO and N\singlebondH\dottedbondO hydrogen bonds in liquid amides investigated by Monte Carlo simulation . . . . . . . . . . . . 709--717 Mónica Oliva and Vicent S. Safont and Juan Andrés and Raquel Castillo and Vicente Moliner Understanding the Mechanism of the Addition of Organomagnesium Reagents to 2-Hydroxypropanal: An Ab Initio Molecular Orbital Analysis . . . . . . . 719--728 R. Castillo and J. Andrés and V. Moliner and V. S. Safont and M. Oliva A semiempirical study on the ring-opening process for the cyclopropanone, 2,2-dimethylcyclopropanone, trans-2,3-di-tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1$\prime$-cyclopropan)-2$\prime$-one systems in solution 729--738 Shogo Sakai Ab Initio Studies on the Ziegler-Natta Polymerization Mechanisms of Ethylene and Propylene. Role of Cocatalysis and Stereoregulation . . . . . . . . . . . . 739--747 Jorge M. Seminario and James M. Tour Systematic study of the lowest energy states of Au$_n$ $(n = 1{\rm --}4)$ using DFT . . . . . . . . . . . . . . . 749--758 Leonid Gorb and Jerzy Leszczynski Ab Initio Prediction of the Geometry and IR Frequencies of the Mono- and Dihydrated Complexes of the Oxo-amino-Tautomers of Guanine . . . . . 759--765 M. A. Mora A Molecular Orbital Study of the Dimerization Process of Vinyl Monomers 767--785 Yasunori Yoshioka and Tsunaki Tsunesada and Kizashi Yamaguchi and Isao Saito CASSCF, MP2, and CASMP2 Studies on Addition Reaction of Singlet Molecular Oxygen to Ethylene Molecule . . . . . . 787--801 Gerhard Bischof and Alexander Silbernagl and Kersti Hermansson and Michael Probst Quantum Chemical Study of the Molecular Dynamics of Hydrated Li+ and Be$_2^+$ Cations . . . . . . . . . . . . . . . . 803--816 Attila Kovács and Gábor I. Csonka Vibrational analysis of TeCl$_4$. II. A Hartree--Fock, MP2, and density functional study . . . . . . . . . . . . 817--826 John D. Head Computation of Vibrational Frequencies for Adsorbates on Surfaces . . . . . . . 827--838 Hiroshi Nakatsuji and Zhen-Ming Hu and Hiromi Nakai Theoretical Studies on the Catalytic Activity of Ag Surface for the Oxidation of Olefins . . . . . . . . . . . . . . . 839--855 Mark J. Hagmann Simulations of Laser-Assisted Field Emission Within the Local Density Approximation of Kohn--Sham Density-Functional Theory . . . . . . . 857--865 Esther Agacino Valdes and Pablo De La Mora and Miguel Castro and Jaime Keller Theoretical Calculation of Carbon Clusters . . . . . . . . . . . . . . . . 867--875 Krassimir K. Stavrev and Michael C. Zerner Spin-averaged Hartree--Fock procedure for spectroscopic calculations: The absorption spectrum of Mn$^2$$^+$ in ZnS crystals . . . . . . . . . . . . . . . . 877--884 Kaline Coutinho and Sylvio Canuto and M. C. Zerner Calculation of the Absorption Spectrum of Benzene in Condensed Phase. A Study of the Solvent Effects . . . . . . . . . 885--891 Alexander Solomatin and Viraht Sahni Structure of the Correlation-Kinetic Component of the Kohn--Sham Exchange Potential in Atoms and at Metal Surfaces 893--906 N. H. March Forces Between Atoms and Atomic Planes in Condensed Metallic Phases and in Semiconducting Silicon . . . . . . . . . 907--917 Ramón M. Sosa and Patricia Gardiol and Gerardo Beltrame A Theoretical Study of the Electronic Structure of Transition-Element Carbides MnC (M = Fe, Ni, Cu, $n = 1, 5$; and M = Ti, $n = 1, 7$) and Their Interactions with an O Atom by DFT Methods . . . . . 919--928 James W. Dufty and Chang Sub Kim and Michael Bonitz and Rolf Binder Density Matrix Methods for Semiconductor Coulomb Dynamics . . . . . . . . . . . . 929--940 R. Mota and P. Piquini and T. M. Schmidt and A. Fazzio Electronic and Structural Properties of Defects in c-BN . . . . . . . . . . . . 941--946 Hidemi Nagao and Masaki Mitani and Masamichi Nishino and Yasunori Yoshioka and Kizashi Yamaguchi Possibilities of Charge- and/or Spin-Mediated Superconductors and Photo-induced Superconductors in the Intermediate Region of Metal-insulator Transitions . . . . . . . . . . . . . . 947--964 Fedor N. Dzegilenko and Jianxin Qi and Joel M. Bowman Two Novel Applications of Shepard-Type Interpolation for Polyatomic Systems: Reduced Dimensionality HOCO and Full Dimensionality Ar-HCO . . . . . . . . . 965--973 Ilya V. Yudanov and Vladimir A. Nasluzov and Konstantin M. Neyman and Notker Rösch Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials . . . . 975--986 Michael T. Benson and Thomas R. Cundari Late Transition-Metal Multiple Bonding: Platinum Phosphinidenes and Ruthenium Alkylidenes . . . . . . . . . . . . . . 987--996 L. E. Porter Bethe--Bloch stopping power parameters for polystyrene, kapton, and mylar . . . 997--1003
Anonymous Published Symposia . . . . . . . . . . . XIII Anonymous Volume Table of Contents . . . . . . . . I N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . 1031--1031 Michael Ramek and Anne-Marie Kelterer and Sonja Nikoli\'c Ab Initio and Molecular Mechanics Conformational Analysis of Neutral L-Proline . . . . . . . . . . . . . . . 1033--1045 Stephen P. Molnar and James W. King Correlation of Ultraviolet Spectra with Structure via the Integrated Molecular and Electronic Transforms . . . . . . . 1047--1056 Emil Pop and Marcus E. Brewster Dimerization of Dexanabinol by Hydrogen Bonding Accounts for Its Hydrophobic Character . . . . . . . . . . . . . . . 1057--1064 Milan Randi\'c and Goran Krilov On Characterization of Molecular Surfaces . . . . . . . . . . . . . . . . 1065--1076 Attila Bérces Density Functional Calculations of Dioxygen Binding in Mono- and Dinuclear Copper Complexes . . . . . . . . . . . . 1077--1086 Gene Lamm and George R. Pack Local Dielectric Constants and Poisson--Boltzmann Calculations of DNA Counterion Distributions . . . . . . . . 1087--1093 Sharon M. Fetzer and Pierre R. Lebreton and Marie-Madelaine Rohmer and Alain Veillard Valence Ionization Potentials of Anionic Phosphate Esters: An Ab Initio Quantum Mechanical Study . . . . . . . . . . . . 1095--1106 Silvina Tasso and Luis Bruno-Blanch and Guillermina L. Estiú Pharmacophoric Pattern in Valpromide Derivatives . . . . . . . . . . . . . . 1107--1114 Saul G. Jacchieri Conformational Analysis of Polypeptide Chains with the Aid of Density of States Calculations . . . . . . . . . . . . . . 1115--1124 Gabriela Barreiro and Ricardo Bicca De Alencastro and Joaquim Delphino Da Motta Neto A Semiempirical Study on Leupeptin: An Inhibitor of Cysteine Proteases . . . . 1125--1134 Ming-Ju Huang and John D. Watts and Nicholas Bodor Theoretical studies of inclusion complexes of $\alpha$- and $\beta$-cyclodextrin with benzoic acid and phenol . . . . . . . . . . . . . . . 1135--1152 Anonymous Volume Title Page . . . . . . . . . . . 1179
Zexing Cao and Wei Wu and Qianer Zhang Construction and Applications of Symmetrized Valence Bond Wave Functions 1--7 J. Andres and L. R. Domingo and M. T. Picher and V. S. Safont Comparative Theoretical Study of Transition Structures, Barrier Heights, and Reaction Energies for the Intramolecular Tautomerization in Acetaldehyde/Vinyl Alcohol and Acetaldimine/Vinylamine Systems . . . . 9--24 Ralf Hilger and Hans-Peter Merckens and Arne Lüchow and Heinz Kleindienst Upper- and Lower-Bound Hylleraas-CI Calculations for the Nonrelativistic ${P}^o$ States of the $^4$He Isotope . . 25--30 M. B. Ferraro and M. C. Caputo and M. P. Béccar Varela and P. Lazzeretti Calculation of Magnetic Properties of HF, H$_2$O, NH$_3$, and CH$_4$ Molecules Using a Longitudinal Gauge for the Vector Potential . . . . . . . . . . . . 31--45 E. B. Starikov A comparative three-dimensional Hartree--Fock crystal orbital study of double-stack organic charge-transfer (semi)conductors: TTF-TCNQ, TTF-DCNQI, and TTF-2,5-Me$_2$-DCNQI . . . . . . . . 47--68 E. B. Starikov Ab Initio Hartree--Fock Crystal Orbital Studies on Charge-Transfer Complexes: Different Crystal Modifications of the Same Compounds . . . . . . . . . . . . . 69--89 Yong Suk Kim and Sang Yeon Lee and Won Seok Oh and Bo Hyun Park and Young Kyu Han and Su Jin Park and Yoon Sup Lee Kramers' unrestricted Hartree--Fock and second-order Mòller--Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH$_3$ I . . . . . . . . . . . . . . . . 91--98 Paul G. Mezey and Kenichi Fukui and Shigeru Arimoto and Keith Taylor Polyhedral Shapes of Functional Group Distributions in Biomolecules and Related Similarity Measures . . . . . . 99--105 Frederick Gregory Book Review: \em The conscious mind: In search of a fundamental theory, by David J. Chalmers . . . . . . . . . . . . . . 107--108 Erkki J. Brändas Book Review: \em The physics of atoms and quanta: Introduction to experiments and theory; Molecular physics and elements of quantum chemistry: Introduction to experiments and theory, by H. Haken and H. C. Wolf . . . . . . . 109--109 Brian Kendrick The Effects of Pseudomagnetic Fields in Molecular Spectra and Scattering . . . . 111--111
Au Chin Tang and Qian Shu Li and Wei Cheng Vibrational spectra of icosahedral ($I_h$ and $I$) fullerenes . . . . . . . 113--117 Daiqian Xie and Guosen Yan A Theoretical Procedure for Determining Rovibrational Eigenstates of van der Waals Complexes . . . . . . . . . . . . 119--122 E. Ley-Koo and A. Flores-Flores Helium Atom Inside Boxes with Paraboloidal Walls . . . . . . . . . . . 123--130 Nino Runeberg and Pekka Pyykkö Relativistic pseudopotential calculations on Xe$_2$, RnXe, and Rn$_2$: The van der Waals properties of radon . . . . . . . . . . . . . . . . . 131--140 John O. Morley Theoretical Studies on the Structure and Electronic Properties of Aryl Sulfides and Sulfones . . . . . . . . . . . . . . 141--147 C. Gopi Mohan and P. C. Mishra Electrostatic Potential Mapping Using Hybridization Displacement Charge: Atomic Parameters and Transferability of Charge and Potential . . . . . . . . . . 149--156 Kenichi Nakayama and Haruyuki Nakano and Kimihiko Hirao Theoretical study of the $\pi\rightarrow\pi$* excited states of linear polyenes: The energy gap between 1$^1B_u^+$ and $2^1A_g^-$ states and their character . . . . . . . . . . . . 157--175 Marcus V. Mesquita and Áurea R. Vasconcellos and Roberto Luzzi Positive-feedback-enhanced Fröhlich's Bose--Einstein-like condensation in biosystems . . . . . . . . . . . . . . . 177--187
B. H. Cardelino and C. E. Moore and D. O. Frazier and D. G. Musaev and K. Morokuma Ab Initio Calculations on the Diacetylene Dimer: HCCCC(H)C(H)CCCH . . 189--202 Torbjörn Fangström and David Edvardsson and Marie Ericsson and Sten Lunell and Christer Enkvist Density functional study of chlorine-oxygen compounds related to the ClO self-reaction . . . . . . . . . . . 203--217 Alex E. S. Green and Mauricio Zanardi Cellulose Pyrolysis and Quantum Chemistry . . . . . . . . . . . . . . . 219--227 Hamsa Subramanian and Jolanta B. Lagowski Trends in Geometric and Electronic Properties of Thiophene- and Cyclopentadiene-Based Polymers . . . . . 229--240 Georg Büsse and Heinz Kleindienst and Arne Lüchow Nonrelativistic energies for the Be atom: Double-linked Hylleraas-CI calculation . . . . . . . . . . . . . . 241--247 Kaline Coutinho and M. J. De Oliveira and Sylvio Canuto Sampling Configurations in Monte Carlo Simulations for Quantum Mechanical Studies of Solvent Effects . . . . . . . 249--253 Victor A. Kovarsky Multiquantum processes in the enzyme molecules immobilized on biological membranes . . . . . . . . . . . . . . . 255--260
Marcelo D. Radicioni and Carlos G. Diaz and Francisco M. Fernández Renormalized Perturbation Theory by the Moment Method for Degenerate States: Anharmonic Oscillators . . . . . . . . . 261--272 Fusanori Arakane and Osamu Matsuoka Recurrence Formulas for Molecular Integrals over Laguerre Gaussian-Type Functions . . . . . . . . . . . . . . . 273--279 C. Amovilli and N. H. March Kinetic Energy Density in Terms of Electron Density for Closed-Shell Atoms in a Bare Coulomb Field . . . . . . . . 281--283 Charles W. Bauschlicher Jr. QCISD(T) and B3LYP Can Correctly Describe the EA of B, Al, and Ga . . . . 285--286 A. Flores-Riveros Generalized Hylleraas--Gaussian basis sets applied to the variational treatment of two-electron atoms . . . . 287--300 Z. J. Wu and Q. B. Meng and S. Y. Zhang Theoretical investigation of LaC$_3$$^{n+}$ $(n = 0, 1, 2)$ clusters by density functional theory . . . . . . 301--307 M. Manoharan and P. Venuvanalingam Theoretical Investigation on the Reactivity of Sulfur-Centered Heterocumulenes as Dienophiles in Diels--Alder Reactions and Endo-Lone-Pair Effect . . . . . . . . . 309--322
P. J. Burton and M. D. Gould Matrix elements of $U(2n)$ generators in a multishell spin-orbit basis. I. The del-operator MEs in a two-shell composite Gelfand--Paldus basis . . . . 323--343 P. J. Burton and M. D. Gould Matrix elements of $U(2n)$ generators in a multishell spin-orbit basis. II. The two-shell nonzero shift ACCs and $U(2n)$ generator MEs . . . . . . . . . . . . . 345--363 P. J. Burton and M. D. Gould Matrix elements of $U(2n)$ generators in a multishell spin-orbit basis. III. General formulas . . . . . . . . . . . . 365--375 K. Kladko and P. Fulde On the Properties of Cumulant Expansions 377--389 Katrin Sak and Mati Karelson and Jaak Järv Quantum Chemical Modelling of the Effect of Proline Residues on Peptide Conformation . . . . . . . . . . . . . . 391--396
Anonymous Volume Table of Contents . . . . . . . . I G. L. Bendazzoli and S. Evangelisti Asymptotic Behavior of the RHF Energy of the PPP Model of Alternant Cyclic Polyenes . . . . . . . . . . . . . . . . 397--407 Branko S. Jursic Complete Basis Set Ab Initio and Hybrid Density Functional Theory Exploration of the Potential Energy Surface in the Reaction Between an Amino Radical and Nitrogen Oxide . . . . . . . . . . . . . 409--414 Adel A. Mohamed and Maher M. Hamed Electronic Spectra of Phenyl-, 3-Pyridyl-, Furfuryl-, and 2- Theinyl-Imino Derivatives of Thiazole: Molecular Orbital Treatment . . . . . . 415--423 N. Tyutyulkov and G. Madjarova and F. Dietz and M. Baumgarten Organic Polymers with Indirect Magnetic Interaction Caused by the Symmetry of the Elementary Units . . . . . . . . . . 425--434 Andriy Kovalenko Extended States of a Shallow Donor Located Near a Semiconductor-Insulator Interface . . . . . . . . . . . . . . . 435--456 Anonymous Volume Title Page . . . . . . . . . . . 459
Zoran Konkoli and Dieter Cremer A New Way of Analyzing Vibrational Spectra. I. Derivation of Adiabatic Internal Modes . . . . . . . . . . . . . 1--9 Zoran Konkoli and J. Andreas Larsson and Dieter Cremer A New Way of Analyzing Vibrational Spectra. II. Comparison of Internal Mode Frequencies . . . . . . . . . . . . . . 11--27 Zoran Konkoli and Dieter Cremer A New Way of Analyzing Vibrational Spectra. III Characterization of Normal Vibrational Modes in Terms of Internal Vibrational Modes . . . . . . . . . . . 29--40 Zoran Konkoli and J. Andreas Larsson and Dieter Cremer A new way of analyzing vibrational spectra. IV. Application and testing of adiabatic modes within the concept of the characterization of normal modes . . 41--55 Shigeru Arimoto and Kenichi Fukui and Keith F. Taylor and Paul G. Mezey Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. IV . . 57--69
Katsuhisa Ohta New Bosonic Excitation Operators in Many-Electron Wave Functions . . . . . . 71--75 Fokke Dijkstra and Joop H. Van Lenthe On the Rapid Evaluation of Cofactors in the Calculation of Nonorthogonal Matrix Elements . . . . . . . . . . . . . . . . 77--83 F. Remacle and R. D. Levine On the Inverse Born--Oppenheimer Separation for High Rydberg States of Molecules . . . . . . . . . . . . . . . 85--100 Ohgi Takahashi and Masayuki Watanabe and Osamu Kikuchi Structure of the $T_1$-state wave function of linear polyenes . . . . . . 101--106 Sven Larsson and Lucía Rodríguez-Monge Role of $\pi$ stabilization in cyclic polyenes . . . . . . . . . . . . . . . . 107--113 Beatriz Miguel and Maixent Cousy and Jean-Paul Malrieu Coupled Cluster Treatments of Periodic Systems from Strongly Localized Reference Functions: 1-D and 2-D Spin and Electron Lattices . . . . . . . . . 115--132
Pranab Sarkar and S. P. Bhattacharyya Adiabatic Evolution of Eigenspectra of Model 1-D and 2-D Hamiltonians: Quantum Adiabatic Switching Algorithm in a Time-Independent Fourier Grid Hamiltonian Framework . . . . . . . . . 133--141 Federico Moscardó and Angel J. Pérez-Jiménez Correlation Potentials for the He Atom and the Hydrogen Molecule: A Comparison Between the Correlation Factor Approach and DFT Correlation Energy Functionals 143--156 M. Yu and M. Dolg and P. Fulde and H. Stoll Charge Fluctuations and Correlation Strength in Chemical Bonds: First-Row Homonuclear Diatomic Molecules . . . . . 157--173 Meng-Sheng Liao and Xin Lü and Qian-Er Zhang Cyanide Adsorbed on Coinage Metal Electrodes: A Relativistic Density Functional Investigation . . . . . . . . 175--185 Li-Hwa Lu and Kuang-Chung Sun and Cheng Chen Theoretical Study of Fullerene Derivatives: C 28H4 and C$_{28}$X$_4$ Cluster Molecules . . . . . . . . . . . 187--197
I. I. Guseinov and A. Ozmen and U. Atav and H. Yuksel Computation of Overlap Integrals Over Slater-Type Orbitals Using Auxiliary Functions . . . . . . . . . . . . . . . 199--204 K. Jankowski and K. Kowalski and K. Rubiniec and J. Wasilewski Model Study of the Impact of Orbital Choice on the Accuracy of Coupled-Cluster Energies. I. Single-Reference-State Formulation . . . 205--219 K. Jankowski and J. Gryniaków and K. Rubiniec Model Study of the Impact of Orbital Choice on the Accuracy of Coupled-Cluster Energies. II. Valence-Universal Coupled-Cluster Method 221--237 K. Jankowski and L. Meissner and K. Rubiniec Model Study of the Impact of Orbital Choice on the Accuracy of Coupled-Cluster Energies. III. State-Universal Coupled-Cluster Method 239--250 Bijoy Kr. Dey and B. M. Deb Stripped Ion-Helium Atom Collision Dynamics Within a Time-Dependent Quantum Fluid Density Functional Theory . . . . 251--271
Chona S. Guiang and Robert E. Wyatt Quantum Dynamics with Lanczos Subspace Propagation: Application to a Laser-Driven Molecular System . . . . . 273--285 Wei Wu and Anan Wu and Yirong Mo and Menghai Lin and Qianer Zhang Efficient Algorithm for the Spin-Free Valence Bond Theory. I New Strategy and Primary Expressions . . . . . . . . . . 287--297 C. M. Zicovich-Wilson and R. Dovesi On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals 299--309 C. M. Zicovich-Wilson and R. Dovesi On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples . . . . . . . . . . . . . . . . 311--320 Cleanthes A. Nicolaides and Yannis Komninos Geometrically Active Atomic States and the Formation of Molecules in Their Normal Shapes . . . . . . . . . . . . . 321--328 Carlos Kubli-Garfias Ab initio assessment of the electronic structure of 5$\alpha$-reduced progestins . . . . . . . . . . . . . . . 329--338 Erik Deumens Book Review: \em Dynamics of molecules and chemical reactions, by Robert E. Wyatt and John Z. Zhang . . . . . . . . 339--339 Saul G. Jacchieri Erratum: Conformational analysis of polypeptide chains with the aid of density of states calculations . . . . . 341--341
Anonymous Volume Table of Contents . . . . . . . . I Pancracio Palting Harmonic Oscillator Tensors. V. The Doubly Degenerate Harmonic Oscillator 343--357 Uko Maran and Alan R. Katritzky and Mati Karelson Theoretical Study of Aminoalkylation in the Mannich Reaction of Furan with Methyleneimminium Salt . . . . . . . . . 359--366 Carl Trindle Planarization of 8$\pi$ Rings. I. Confirmation of a speculation by Ermer on the ground state of a strained cyclooctatetraene and studies on analogous oxepins . . . . . . . . . . . 367--376 D. W. Schranz and S. G. Davison Indirect Adatom Interactions via III-V Semiconductor Substrates . . . . . . . . 377--397 A. Cruz and E. Poulain and G. Del Angel and S. Castillo and V. Bertin Theoretical characterization of H$_2$ adsorption on AuPt clusters . . . . . . 399--409 Anonymous Volume Title Page . . . . . . . . . . . 411
Ove Christiansen and Poul Jòrgensen and Christof Hättig Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy . . . . . . . . . . . . . . 1--52 Merethe Sjòvoll and Hilde Fagerli and Odd Gropen and Jan Almlöf and Jeppe Olsen and Trygve U. Helgaker Spin-Orbit and Correlation Effects in Platinum Hydride (PtH) . . . . . . . . . 53--64 Tomohiko Ohwada and Hirotaka Kagawa and Hiroshi Ichikawa Electrons-in-a-Box Model for Conjugation in Linear Carbanions . . . . . . . . . . 65--72 Erkki J. Brändas Book Review: \em X-Ray Radiation of Highly Charged Ions, by H. F. Beyer, H-J Kluge, and V. P. Shevelko . . . . . . . 73 Erkki J. Brändas Book Review: \em Atoms and their spectroscopic properties, by V. P. Shevelko . . . . . . . . . . . . . . . . 73--73 R. L. Pavlov and J. Maruani and Ya. I. Delchev and R. McWeeny Erratum: Density functional theory for open-shell systems using a local-scaling transformation scheme. I. Single-density energy functional . . . . . . . . . . . 75--75 R. L. Pavlov and F. E. Zakhariev and Ya. I. Delchev and J. Maruani Erratum: Density functional theory for open-shell systems using a local-scaling transformation scheme. II. Euler--Lagrange equation for $f(r)$ versus that for $\rho(r)$ . . . . . . . 77--77
Adelio Matamala-Vásquez Ladder Operators in Commutator Perturbation Method . . . . . . . . . . 79--90 P. Cassam-Chena\"\i Symmetrizing Broken Symmetry Wave Functions in Quantum Chemistry . . . . . 91--101 Jacob Katriel Class-sum products in the symmetric group: Combinatorial interpretation of the reduced class coefficients . . . . . 103--118 V. Gineityte Block Diagonalization Problem for a Fockian Matrix of Molecule and Its Solution by Means of Noncommutative Rayleigh--Schrödinger Perturbation Theory 119--127 Richard D. Harcourt and Nicholas Pyper Charge Transfer and Dispersion Interaction Stabilization of the D$_2$h Isomer of O$_4$ . . . . . . . . . . . . 129--134 A. Kessi and B. Delley Density Functional Crystal vs. Cluster Models as Applied to Zeolites . . . . . 135--144
I. I. Guseinov Analytical Evaluation of Molecular Electric and Magnetic Multipole Moment Integrals Over Slater-Type Orbitals . . 145--150 G. Halász and Á. Vibók and S. Suhai A BSSE-free SCF algorithm for intermolecular interactions. IV. Generalization for open-shell systems 151--158 Vladimir Kellö and Andrzej J. Sadlej Picture Change and Calculations of Expectation Values in Approximate Relativistic Theories . . . . . . . . . 159--174 Silviu Guiasu Trial Wave Functions Induced by the Minimum Mean Deviation from Statistical Equilibrium . . . . . . . . . . . . . . 175--190 T. E. Simos Eighth-Order Method for Accurate Computations for the Elastic Scattering Phase-Shift Problem . . . . . . . . . . 191--200 Guglielmo Monaco On the Definition of the Atomic Charge. Relationship Between 13C NMR Chemical Shifts, Dipole Moments, and Charges in Saturated Hydrocarbons . . . . . . . . . 201--210 Au Chin Tang and An Yong Li Vibration and NMR Spectra of Dihedral Fullerenes . . . . . . . . . . . . . . . 211--217
Olivier Bokanowski and Beno\^\it Grebert Utilization of Deformations in Molecular Quantum Chemistry and Application to Density Functional Theory . . . . . . . 221--231 Chona S. Guiang and Robert E. Wyatt Torsional Eigenvalues of the Water Trimer on Several Ab Initio Potential Surfaces . . . . . . . . . . . . . . . . 233--252 R. Cárdenas and J. Lagúnez-Otero and A. Flores-Rivero Ab initio study of the reaction mechanism of water dissociation into the ionic species OH$^-$ and H$_3$ O$^+$ . . 253--259 Yoshishige Okuno Effects of Reaction Path Curvature on Reaction Dynamics and Rates: Reaction Path Hamiltonian Calculations for Gas-Phase SN$_2$ Reaction Cl$^-$ $+$ CH$_3$Cl . . . . . . . . . . . . . . . . 261--271 Li-Hwa Lu and Cheng Chen and Kuang-Chung Sun Theoretical study of fullerene derivatives: C$_{40}$ H$_4$ and C$_{40}$ X$_4$ cluster molecules . . . . . . . . 273--284 D. A. Mirabella and C. M. Aldao and R. R. Deza Exact One-Band Model Calculation Using the Tight-Binding Method . . . . . . . . 285--291
Victor A. Kuprievich Multiconfigurational SCF Approach for High-Symmetry Molecules and Its Applications to Fullerene Trianion . . . 293--304 Miljenko Primorac New expansion of the Boys function . . . 305--315 Mercedes Alacid and Claude Leforestier Direct Calculation of Long Time Correlation Functions Using an Optical Potential . . . . . . . . . . . . . . . 317--328 A. S. Shalabi and Kh. M. Eid and M. A. Kamel and A. A. El-Barbary Comparative study of errors in HeH$^-$ interaction energy calculations . . . . 329--350 C. Santhosh and P. C. Mishra Use of Molecular Analogs for the Bases in DNA: Stability of Molecular Pairs in Gas Phase and Aqueous Media and Possible Role of Hydrogen Bonding . . . . . . . . 351--355
Anonymous Volume Table of Contents . . . . . . . . I Robert Nyden Hill Completeness of Gaussian Orbital and Geminal Basis Sets for Linear Molecules in $L^2$ and in the First and Second Sobolev Spaces . . . . . . . . . . . . . 357--384 Frank E. Harris Ewald Summations in Systems with Two-Dimensional Periodicity . . . . . . 385--404 E. Buendía and F. J. Gálvez and A. Sarsa Factored Wave Function for Bound S-Type States of Two-Electron Atomic Systems 405--413 Li Ming Band structure study on LiBeH$_{3-y}$ 415--419 E. B. Starikov Three-dimensional Hartree--Fock crystal-orbital calculations on conducting polymers: \em trans-polyacetylene and polythiophene 421--429 Anonymous Call for Contributions . . . . . . . . . 431 Anonymous Call for Contributions . . . . . . . . . 433 Anonymous Volume Title Page . . . . . . . . . . . 435
Peter Kollman and Harel Weinstein and Michael Zerner Introduction: Theoretical chemistry in biology: From molecular structure to functional mechanisms . . . . . . . . . 1--1 R. Wallace and H. Price and F. Breitbeil Toward a Charge-Transfer Model of Neuromolecular Computing . . . . . . . . 3--10 M. Krauss and B. D. Wladkowski Vanadate Complex Spectroscopy at the RNase A Active Site . . . . . . . . . . 11--19 Péter Mátyus and András P. Borosy and András Varró and Julius G. Papp and Daniela Barlocco and Giorgio Cignarella Development of Pharmacophores for Inhibitors of the Rapid Component of the Cardiac Delayed Rectifier Potassium Current . . . . . . . . . . . . . . . . 21--30 Carme Rovira and Karel Kunc and Jürg Hutter and Pietro Ballone and Michele Parrinello A comparative study of O$_2$, CO, and NO binding to iron-porphyrin . . . . . . . 31--35 N. U. Zhanpeisov and J. Leszczynski Ab Initio Study of the Structure of Isocytosine-Cytosine Standard Watson--Crick Base Pairs in the Gas Phase and in Water . . . . . . . . . . . 37--47 Stephen P. Molnar and James W. King Correlation of Di- and Tripeptide Distribution Coefficients with Structure via Unitary Molecular Indices . . . . . 49--56 F. Guarnieri and A. B. Schmidt and E. L. Mehler Screened Coulomb Potential Based Implicit Solvent Model: Formulation and Parameter Development . . . . . . . . . 57--64 Weifan Zheng and Sung Jin Cho and Alexander Tropsha Rational Design of a Targeted Combinatorial Chemical Library with Opiatelike Activity . . . . . . . . . . 65--75 J. Marelius and T. Hansson and J. Åqvist Calculation of Ligand Binding Free Energies from Molecular Dynamics Simulations . . . . . . . . . . . . . . 77--88 Ching-Han Hu and Tore Brinck and Karl Hult Ab Initio and Density Functional Theory Studies of the Catalytic Mechanism for Ester Hydrolysis in Serine Hydrolases 89--103 Thomas B. Woolf Bacteriorhodopsin $\alpha$-helices in lipid settings: Insights for structure prediction . . . . . . . . . . . . . . . 105--116 João B. L. Martins and Carlton A. Taft and Marco A. Perez and Fulvia M. L. G. Stamato and Elson Longo Theoretical Study of Metiamide, A Histamine H2 Antagonist . . . . . . . . 117--128 Anonymous Call for Contributions . . . . . . . . . 137 Anonymous Call for Contributions . . . . . . . . . 139 Anonymous Call for Contributions . . . . . . . . . 141 Anonymous Call for Contributions . . . . . . . . . 143
N. H. March and A. Holas and Á. Nagy Self-consistent Thomas--Fermi--Dirac theory, extended by Gell-Mann and Brueckner correlation, in terms of density $n$ and its two reduced gradients $\nabla^2n/n$ and $\nabla n/n$ 145--149 A. Famulari and E. Gianinetti and M. Raimondi and M. Sironi Implementation of Gradient-Optimization Algorithms and Force Constant Computations in BSSE-Free Direct and Conventional SCF Approaches . . . . . . 151--158 Du\vsan Popov Extension of the Quantum Virial and Hellmann--Feynman Theorems to the Quantum Statistical Averages . . . . . . 159--165 Åke Edlund and Uri Peskin A Parallel Green's Operator for Multidimensional Quantum Scattering Calculations . . . . . . . . . . . . . . 167--173 J. V. Ortiz Second-Order Shakeup Terms in Electron Propagator Calculations on F$_2$ and H$_2$O$_2$ . . . . . . . . . . . . . . . 175--182 Alexei V. Sergeev and David Z. Goodson Semiclassical Self-Consistent Field Perturbation Theory for the Hydrogen Atom in a Magnetic Field . . . . . . . . 183--192 Robert Ponec Electron Pairing and Chemical Bonds: Chemical Bonds from the Condition of Minimum Fluctuation of Electron Pair . . 193--200 E. B. Starikov Could Alkaline-Earth-Intercalated Fullerites Actually be Semimetals? . . . 201--208 E. B. Starikov Three-dimensional crystal-orbital calculations on crystallohydrates of mononucleotide salts. III. Valence-split basis sets . . . . . . . . . . . . . . . 209--217 Anonymous Call for Contributions . . . . . . . . . 219 Anonymous Call for Contributions . . . . . . . . . 221 Anonymous Call for Contributions . . . . . . . . . 223 Anonymous Call for Contributions . . . . . . . . . 225
Sam Trickey Introduction . . . . . . . . . . . . . . 227--227 Sam Trickey List of Participants . . . . . . . . . . 229--240 Ernest R. Davidson How Robust is Present-Day DFT? . . . . . 241--245 Á. Nagy Optimized Potential Method for Ensembles of Excited States . . . . . . . . . . . 247--254 J. B. Krieger and J. Chen and G. J. Iafrate Theoretical Determination of Exact-Exchange-Mixing Parameter Employing the Ionization Energy Theorem 255--264 Andreas Görling Exact Exchange Kernel for Time-Dependent Density-Functional Theory . . . . . . . 265--277 P. K. Chattaraj and S. Sengupta and A. Poddar Quantum Fluid Density Functional Theory of Time-Dependent Processes . . . . . . 279--291 Xiao-Min Tong and Shih-I Chu Time-dependent density-functional theory with optimized effective potential and self-interaction correction: Application to the study of coherent control of multiple high-order harmonic generation of He atoms in mixed laser fields . . . 293--303 Dmitry A. Telnov and Shih-I Chu Generalized Floquet Theoretical Formulation of Time-Dependent Density Functional Theory for Many-Electron Systems in Multicolor Laser Fields . . . 305--315 Brett I. Dunlap Quantum Chemical Molecular Dynamics . . 317--325 Otto F. Sankey and Alexander A. Demkov and Wolfgang Windl and Jürgen H. Fritsch and James P. Lewis and Miguel Fuentes-Cabrera The Application of Approximate Density Functionals to Complex Systems . . . . . 327--340 L. M. Molina and M. J. López and A. Rubio and J. A. Alonso and M. J. Stott Mixed Lead-Alkali Clusters in the Gas Phase and in Liquid Alloys . . . . . . . 341--348 Anna Delin and P. Ravindran and Olle Eriksson and J. M. Wills Full-Potential Optical Calculations of Lead Chalcogenides . . . . . . . . . . . 349--358 L. Pollack and J. P. Perdew Exchange-Correlation Corrections to Lattice Dynamics of Simple Metals, and a Search for Soft Modes at Normal and Expanded Volume . . . . . . . . . . . . 359--369 Ramón M. Sosa and Patricia Gardiol and Gerardo Beltrame Theoretical Study of Transition-Element Carbonyls MCO and Carbenes MCH$_2$ (M = Ti, Fe, Ni) in the Ground and First Electronic Excited States by DFT Methods 371--386 Horst Bögel and Sven Tobisch and Thomas Nowak DFT Investigations of the Structure and Bonding Between Transition Metals and Olefins . . . . . . . . . . . . . . . . 387--396 Tai-Sung Lee and Weitao Yang Frozen Density Matrix Approach for Electronic Structure Calculations . . . 397--404 Sor Koon Goh and Roger T. Gallant and Alain St-Amant Toward Linear Scaling with Fitted Exchange-Correlation Terms in the LCGTO-DF Method via a Divide-and-Conquer Approach . . . . . . . . . . . . . . . . 405--421 B. Delley A Scattering Theoretic Approach to Scalar Relativistic Corrections on Bonding . . . . . . . . . . . . . . . . 423--433 Anonymous Call for Contributions . . . . . . . . . 435 Anonymous Call for Contributions . . . . . . . . . 437
R. López-Boada and E. V. Ludeña and V. Karasiev and R. Colle Generation of Explicit Electron Correlation Functional by Means of Local Scaling Transformations . . . . . . . . 439--450 B. Weiner and S. B. Trickey Fukutome Symmetry Classification of the Kohn--Sham Auxiliary One-Matrix and Its Associated State or Ensemble . . . . . . 451--460 Andreas K. Theophilou Rigorous Formulation of a Kohn and Sham Theory for States with Special Symmetries . . . . . . . . . . . . . . . 461--467 A. Holas Exact modified-Hartree--Fock scheme through perturbation expansion of density matrices . . . . . . . . . . . . 469--483 R. López-Boada and E. V. Ludeña Hartree--Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms . . . . . . 485--496 Garnet Kin-Lic Chan General Hybrid Density Functional Theory 497--502 R. Lopez-Boada and V. Karasiev and E. V. Ludena and R. Colle Atomic Kinetic- and Exchange-Energy Functionals by Means of Local-Scaling Transformations . . . . . . . . . . . . 503--512 Shubin Liu and Valentin Karasiev and Roberto López-Boada and Frank De Proft Polynomial and Padé Representations for the Kinetic Component $T_c[\rho]$ of the Correlation Energy Density Functional 513--522 Leslie C. Wilson and Stanislav Ivanov A new Wigner-like correlation-energy functional from coordinate scaling requirements . . . . . . . . . . . . . . 523--532 Kin-Chung Lam and Federico G. Cruz and Kieron Burke Virial exchange-correlation energy density in Hooke's atom . . . . . . . . 533--540 Paul W. Ayers and Orville W. Day Jr. and Robert C. Morrison Analysis of Density Functionals and Their Density Tails in H$_2$ . . . . . . 541--550 N. H. March Density Functional Theory in Relation to X-Ray and Neutron Scattering Experiments 551--557 P. Fuentealba A Modified Version of the Electron Localization Function (ELF) . . . . . . 559--565 Richard M. Martin and Gerardo Ortiz Microscopic Functional Theory of Dielectrics . . . . . . . . . . . . . . 567--572 J. K. Percus Overcomplete Density Functional Description . . . . . . . . . . . . . . 573--580 Jérôme Rey and Andreas Savin Virtual Space Level Shifting and Correlation Energies . . . . . . . . . . 581--590 Roman F. Nalewajski Kohn--Sham description of equilibria and charge transfer in reactive systems . . 591--605 Peter Politzer and Fakher Abu-Awwad and Jane S. Murray Comparison of Density Functional and Hartree--Fock Average Local Ionization Energies on Molecular Surfaces . . . . . 607--613 John F. Dobson Prospects for a van der Waals Density Functional . . . . . . . . . . . . . . . 615--618 David C. Patton and Mark R. Pederson A Theoretical Study of Rare-Gas Diatomic Molecules with the Generalized-Gradient Approximation to Density Functional Theory . . . . . . . . . . . . . . . . . 619--627
Y. Shigeta and Y. Ozaki and K. Kodama and H. Nagao and H. Kawabe and K. Nishikawa Nonadiabatic molecular theory and its application. II. Water molecule . . . . 629--637 Dmitry A. Shershakov and Vladimir V. Nechaev Correlated Wave-Function Theory for Many-Center Many-Electron Problems . . . 639--648 J. Bustad and S. Lunell Semiempirical Configuration Interaction Calculations of XPS Shake-Up Satellites in Ni(CO)$_4$ . . . . . . . . . . . . . 649--657 Xuedong Gong and Heming Xiao Ab initio study on the internal rotation of five $\pi$-conjugated hydrocarbons at MP2 level . . . . . . . . . . . . . . . 659--667 Yoichi Yamaguchi and Yosuke Nagasawa and Akinori Murakami and Kenji Tabata Stability of Oxygen Anions and Hydrogen Abstraction from Methane on Reduced SnO$_2$ (110) Surface . . . . . . . . . 669--678 Branko S. Jursic Complete Basis Set and Gaussian-2 Ab Initio Computational Studies of Planar Hückel and Möbius Aromatic Hydrogen Clusters . . . . . . . . . . . . . . . . 679--687 Erik Deumens Book review: \em The Quantum Challenge, by George Greenstein and Arthur G. Zajonc . . . . . . . . . . . . . . . . . 689--689 Michael C. Zerner Books received . . . . . . . . . . . . . 691--691
Anonymous Volume Table of Contents . . . . . . . . I Shigeyuki Aono Relation Between BCS Hamiltonian and Ginzburg--Landau Equation . . . . . . . 693--703 Didier Mathieu and Philippe Simonetti Harmonic IR Spectra from Empirical Force Fields and Ab Initio Dipole-Moment Derivatives . . . . . . . . . . . . . . 705--711 Péter R. Surján and Ágnes Szabados Dyson-corrected orbital energies for the perturbative treatment of electron correlation . . . . . . . . . . . . . . 713--719 A. Grassi and G. M. Lombardo and N. H. March and R. Pucci $1/Z$ Expansion, Correlation Energy, and Shannon Entropy of Heavy Atoms in Nonrelativistic Limit . . . . . . . . . 721--726 Michael C. Böhm and Johannes Schütt and Sabine Philipp New aspects in the theory of $\pi$ electron systems on the basis of quantum statistical considerations . . . . . . . 727--752 Janez Mavri Irreversible Inhibition of the HIV-1 Protease: A Theoretical Study . . . . . 753--759 Anonymous Volume Title Page . . . . . . . . . . . 761
Keiji Morokuma and Ernest R. Davidson and Henry F. Schaefer, III Special Issue: The Ninth International Congress of Quantum Chemistry (Part I of II) . . . . . . . . . . . . . . . . . . ?? Keiji Morokuma Introduction . . . . . . . . . . . . . . 1--1 Michael C. Zerner List of participants . . . . . . . . . . 3--40 I. Mayer The Chemical Hamiltonian Approach for Treating the BSSE Problem of Intermolecular Interactions . . . . . . 41--63 Xiangzhu Li and Josef Paldus Unitary-group-based open-shell coupled-cluster method with corrections for connected triexcited clusters. I. Theory . . . . . . . . . . . . . . . . . 65--75 M. Nakano and K. Yamaguchi Numerical Coupled Liouville Approach: Quantum Dynamics of Linear Molecular Aggregates Under Intense Electric Fields 77--87 Ahmed Bouferguene and Babak Etemadi and Herbert W. Jones Calculations on Diatomic Molecules with Slater-Type Orbital Basis Sets . . . . . 89--93 Naoto Okuyama-Yoshida and Masataka Nagaoka and Tokio Yamabe Transition-state optimization on free energy surface: Toward solution chemical reaction ergodography . . . . . . . . . 95--103 Juan E. Peralta and Martín C. Ruiz De Azúa and Rubén H. Contreras Electrostatic Effect of the Polar Bond-Polarizable Bond Interaction on 13C Chemical Shifts . . . . . . . . . . . . 105--112 Anibal Sierraalta and Fernando Ruette and Erick Machado Topology of Electronic Densities Taken from Parametric Methods: A Predictive Tool? . . . . . . . . . . . . . . . . . 113--123 János Pipek and Imre Varga Scaling Behavior of Energy Functionals of Highly Complex Electron Distributions 125--131 Masataka Nagaoka and Yoshishige Okuno and Tokio Yamabe ``Statistical-mechanical'' understanding of chemical reaction mechanism in solution: Energy fluctuations and heat capacities for isomerization of formamidine in aqueous solution . . . . 133--145 W. Wenzel and M. M. Steiner and K. G. Wilson Scaling Behavior of Dynamic Correlation Effects . . . . . . . . . . . . . . . . 147--157 David H. Mosley Perspectives for Java-Based Computational Quantum Chemistry . . . . 159--165 P. Reinhardt and J-P Malrieu and A. Povill and J. Rubio Localized Orbitals in Nonmetallic Ring Systems . . . . . . . . . . . . . . . . 167--180 H. Safouhi and D. Pinchon and P. E. Hoggan Efficient Evaluation of Integrals for Density Functional Theory: Nonlinear D Transformations to Evaluate Three-Center Nuclear Attraction Integrals over B Functions . . . . . . . . . . . . . . . 181--188 Felix A. Pahl Atomic Calculations with an Augmented Fourier Basis . . . . . . . . . . . . . 189--197 C. Pérez Del Valle and R. Lefebvre and O. Atabek Dressed Potential Energy Surface of the Hydrogen Molecule in High-Frequency Floquet Theory . . . . . . . . . . . . . 199--203 L. Bytautas and D. J. Klein Symmetry Aspects of Nonrigid Molecules and Transition Structures in Chemical Reactions . . . . . . . . . . . . . . . 205--217 Y. Luo and D. Jonsson and P. Norman and K. Ruud and O. Vahtras and B. Minaev and H. Ågren and A. Rizzo and K. V. Mikkelsen Some Recent Developments of High-Order Response Theory . . . . . . . . . . . . 219--239
Hajime Torii and Mitsuo Tasumi Intermolecular Hydrogen Bonding and Low-Wave-Number Vibrational Spectra of Formamide, $N$-Methylformamide, and $N$-Methylacetamide in the Liquid State 241--252 Martina Kieninger and Oscar N. Ventura and Sandor Suhai Density Functional Investigations of Carboxyl Free Radicals: Formyloxyl, Acetyloxyl, and Benzoyloxyl Radicals . . 253--267 M. Nakano and S. Yamada and S. Kiribayashi and K. Yamaguchi Hyperpolarizabilities of one-dimensional H$_n$ systems: Second hyperpolarizability density analyses for regular and charged solitonlike linear chains . . . . . . . . . . . . . . . . . 269--282 Zexing Cao and Wei Wu and Qianer Zhang Spectroscopic constants and bonding features of the low-lying states of LiB and LiB$^+$: Comparative study of VBSCF and MO theory . . . . . . . . . . . . . 283--290 Shogo Sakai Theoretical Model for the Reaction Mechanisms of Singlet Carbene Analogs into Unsaturated Hydrocarbon and the Origin of the Activation Barrier . . . . 291--302 Pedro M. Viruela and Rafael Viruela and Enrique Orti Difficulties of density functional theory in predicting the torsional potential of 2,2$\prime$-bithiophene . . 303--312 V. Galasso Theoretical study of structure and NMR properties of the $\mu$-hydrido-bridged cyclodecyl cation and related systems 313--320 Zhen-Feng Xu and De-Cai Fang and Xiao-Yuan Fu Ab initio study on the reaction 2NH$_2\rightarrow$NH+NH$_3$ . . . . . . 321--329 Boris Galabov and Todor Dudev and Sonia Ilieva and James R. Durig Creation of Intensity Theory in Vibrational Spectroscopy: Key Role of Ab Initio Quantum Mechanical Calculations 331--339 L. Turi Nagy and M. Micov and \vL. Benco and M. Li\vska and P. Mach and D. Tunega Electronic Structure of Alumina Surface 341--350 M. A. San Miguel and C. J. Calzado and Javier Fernández Sanz First principles study of Na adsorption on TiO$_2$ (110) surface . . . . . . . . 351--357 Javier Fernández Sanz and Hasssan Rabaâ and Flor M. Poveda and Antonio M. Márquez and Carmen J. Calzado Theoretical models for $\gamma$-Al$_2$O$_3$ (110) surface hydroxylation: An ab initio embedded cluster study . . . . . . . . . . . . . 359--365 João B. L. Martins and Elson Longo and Carlton A. Taft CO$_2$ and NH$_3$ interaction with ZnO surface: An AM1 study . . . . . . . . . 367--374 Shen-Xiu Xiao and Sheng-Yong Yang and Tian-Lang Chen Electronic structure and catalytic properties of Waugh-type anion (NiMo$_9$O$_{32}$)$^{6-}$ . . . . . . . 375--378 Junko Takahashi and Masataka Nagaoka and Koichi Masuda Quantum Mechanical Treatment for the Diffusion Process of a Hydrogen Atom on the Amorphous Water Ice Surface . . . . 379--385 Carme Rovira and Michele Parrinello Oxygen Binding to Iron-Porphyrin: A Density Functional Study Using Both LSD and LSD + GC Schemes . . . . . . . . . . 387--394 Giuliano Alagona and Caterina Ghio and Alessandro Agresti and Riccardo Pratesi Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM) . . . . . . . 395--405 Rudolf Friedemann and Anne Von Fircks and Stefan Naumann GROMOS-MD Simulations on the Coenzyme Thiamin Diphosphate in Apoenzyme Environment . . . . . . . . . . . . . . 407--413
Chitrani Medhi and S. P. Bhattacharyya Macroscopic Solvent Polarization-Induced Reorganization of the Electron Density in Different Excited States: A Study on Formaldehyde Molecule by a Multiconfiguration Self-Consistent Reaction-Field Method . . . . . . . . . 415--428 Jacob Katriel Products of Arbitrary Class-Sums in the Symmetric Group . . . . . . . . . . . . 429--440 Bijoy Kr. Dey and B. M. Deb Femtosecond Quantum Fluid Dynamics of Helium Atom Under an Intense Laser Field 441--474 D. Belmiloud and M. Jacon DVR Study of the ${\rm A}_2{\rm B}_2 \leftarrow {\rm X}^2{\rm A}_1$ Absorption Spectrum of ${\rm NO}_2$ . . 475--489 Masanori Tachikawa and Kazuhide Mori and Kazunari Suzuki and Kaoru Iguchi Full Variational Molecular Orbital Method: Application to the Positron-Molecule Complexes . . . . . . 491--501 Y. Anusooya and Aparna Chakrabarti and Swapan K. Pati and S. Ramasesha Ring Currents in Condensed Ring Systems 503--513 Qinmi Wang and Hualiang Jiang and Jianzhong Chen and Kaixian Chen and Ruyun Ji On the possible reaction pathway for the acylation of AChE-catalyzed hydrolysis of ACh: Semiempirical quantum chemical study . . . . . . . . . . . . . . . . . 515--525 Anonymous Books received . . . . . . . . . . . . . 527--527
Anonymous Introduction . . . . . . . . . . . . . . 529--529 David A. Mazziotti 3,5-Contracted Schrödinger Equation: Determining Quantum Energies and Reduced Density Matrices Without Wave Functions 557--570 Péter R. Surján and Mihály Kállay and Ágnes Szabados Nonconventional Partitioning of the Many-Body Hamiltonian for Studying Correlation Effects . . . . . . . . . . 571--581 Kieron Burke and Federico G. Cruz and Kin-Chung Lam Unambiguous Exchange --- Correlation Energy Density for Hooke's Atom . . . . 583--589 V. Karasiev and E. V. Ludeña and R. López-Boada SCF Calculations with Density-Dependent Local-Exchange Potential . . . . . . . . 591--600 T. Daniel Crawford and John F. Stanton Investigation of an Asymmetric Triple-Excitation Correction for Coupled-Cluster Energies . . . . . . . . 601--611 W. Wenzel Excitation Energies in Brillouin--Wigner-Based Multireference Perturbation Theory . . . . . . . . . . 613--622
Frank E. Harris More About the Leaky Aquifer Function 623--626
Burke Ritchie and Charles A. Weatherford Use of a Fast Fourier Transform (FFT) 3D Time-Dependent Schrödinger Equation Solver in Molecular Electronic Structure 627--635 Thorstein Thorsteinsson and David L. Cooper Modern Valence Bond Descriptions of Molecular Excited States: An Application of CASVB . . . . . . . . . . . . . . . . 637--650 J. V. Ortiz Approximate Brueckner orbitals and shakeup operators in electron propagator calculations: Applications to F$^-$ And OH$^-$ . . . . . . . . . . . . . . . . . 651--658 Y. Shigeta and H. Takahashi and S. Yamanaka and M. Mitani and H. Nagao and K. Yamaguchi Density Functional Theory Without the Born--Oppenheimer Approximation and Its Application . . . . . . . . . . . . . . 659--669 Zhixin Qian and Viraht Sahni Analytical Asymptotic Structure of the Pauli, Coulomb, and Correlation-Kinetic Components of the Kohn--Sham Theory Exchange --- Correlation Potential in Atoms . . . . . . . . . . . . . . . . . 671--680 Á. Nagy Excited States in Density Functional Theory . . . . . . . . . . . . . . . . . 681--691 M. C. Michelini and R. Pis Diez and A. H. Jubert A Density Functional Study of Small Nickel Clusters . . . . . . . . . . . . 693--701 Mark J. Hagmann Stable and Efficient Numerical Method for Solving the Schrödinger Equation to Determine the Response of Tunneling Electrons to a Laser Pulse . . . . . . . 703--710 Sergei Tretiak and Vladimir Chernyak and Shaul Mukamel Excited Electronic States of Carotenoids: Time-Dependent Density-Matrix-Response Algorithm . . . 711--727 Alexander J. McKellar and Dodi Heryadi and Danny L. Yeager Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH$_2$ 729--736 Kenji Kamada and Minoru Ueda and Hidemi Nagao and Keiko Tawa and Takushi Sugino and Yo Shimizu and Koji Ohta Effect of Heavy Atom on the Second Hyperpolarizability of Tetrahydrofuran Homologs Investigated by Ab Initio Molecular Orbital Method . . . . . . . . 737--743 Agostinho Serrano and Sylvio Canuto Structure Dependence of the Low-Lying Excited States and the First Dipole Hyperpolarizability of Phenol Blue . . . 745--750 Beno\^\it Champagne and Éric A. Perp\`ete and Jean-Marie André Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: An ab initio TDHF oligomeric approach . . . . 751--761 Anna Calderone and Jean-Pol Vigneron Computation of the Electromagnetic Harmonics Generation by Stratified Systems Containing Nonlinear Layers . . 763--770 Shashi P. Karna Theory and Calculations of Electric Field Effects on Hyperfine Interactions 771--778 N. H. March Differential Equations for Ground-State Electron Density and Slater Sum in Atoms and Molecules With and Without External Fields . . . . . . . . . . . . . . . . . 779--788 P. Schmelcher Ground States of Atoms and Molecules in Strong Magnetic Fields . . . . . . . . . 789--795 Leslie G. Butler and Andrew W. Maverick and Cenobio H. Gallegos and Jeffrey D. Goettee and Bruce R. Marshall and C. Maxwell Fowler and Dwight G. Rickel and Joseph M. Gonzales and Leonard J. Tabaka Some Aspects of Data Processing for an Optical Absorption Experiment in a Pulsed 1000-Tesla Magnet . . . . . . . . 797--804 Carlos F. Bunge and Rocio Jáuregui and Eugenio Ley-Koo Optimal Decoupling of Positive- and Negative-Energy Orbitals in Relativistic Electronic Structure Calculations Beyond Hartree--Fock . . . . . . . . . . . . . 805--812 Marius Jonas Vilkas and Yasuyuki Ishikawa and Konrad Koc Second-Order Multiconfigurational Dirac--Fock Calculations on Boronlike Ions . . . . . . . . . . . . . . . . . . 813--823 J. C. Boettger Relativistic Effects on the Structural Phase Stability of Molybdenum . . . . . 825--830 Eugene S. Kryachko Water Cluster Approach to Study Hydrogen-Bonded Pattern in Liquid Water: Ab Initio Orientational Defects in Water Hexamers and Octamers . . . . . . . . . 831--853 Leonid Gorb and Jerzy Leszczynski Intramolecular Proton Transfer in Monohydrated Tautomers of Cytosine: An Ab Initio Post-Hartree--Fock Study . . . 855--862 Lumelle A. Schmiedekamp-Schneeweis and Judy Ozment Payne Intramolecular Hydrogen Bonding in Resonance-Stabilized Systems . . . . . . 863--875 Christoph Ebner and Roland Sansone and Michael Probst Quantum Chemical Study of the Interaction of Nitrate Anion with Water 877--886 Yao-Yuan Chuang and Christopher J. Cramer and Donald G. Truhlar The Interface of Electronic Structure and Dynamics for Reactions in Solution 887--896 Michael F. Herman The Development of Semiclassical Dynamical Methods and Their Application to Vibrational Relaxation in Condensed-Phase Systems . . . . . . . . 897--907 Anil Kumar and Bidhan C. Saha and Charles A. Weatherford Single-electron-capture cross sections by alpha-particles from ground state K$(4s)$ and Rb$(5s)$: A molecular-state approach . . . . . . . . . . . . . . . . 909--917 L. E. Porter Bethe--Bloch Stopping-Power Parameters for GaAs and ZnSe . . . . . . . . . . . 919--924 Amy J. Boone and David H. Magers and Jerzy Leszczy\'nski Searches on the potential energy hypersurfaces of GeCH$_2$, GeSiH$_2$, and Ge$_2$ H$_2$ . . . . . . . . . . . . 925--932 Mark E. Casida and Kim C. Casida and Dennis R. Salahub Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's $^1A_1$ manifold . . . . 933--941 Joseph M. Paikeday and Amber Longstreet Effective Potential for $e$-Neon and $e$-Argon Scattering by DCS Minimization at Intermediate Energies . . . . . . . . 943--950 Humberto Soscún and Javier Hernández and Olga Castellano and Gilberto Díaz and Alan Hinchliffe Ab Initio SCF-MO Study of the Topology of the Charge Distribution of Acid Sites of Zeolites . . . . . . . . . . . . . . 951--960 Ming-Der Su and San-Yan Chu Singlet-triplet splitting and the activation of C\singlebondH bond for ($\eta^5$-C$_5$H$_5$)M(CO) isoelectronic fragments: A theoretical study . . . . . 961--971 F. De Brito Mota and J. F. Justo and A. Fazzio Structural and Electronic Properties of Silicon Nitride Materials . . . . . . . 973--980 Gustavo A. Arteca Analysis of Three-Dimensional Molecular Shape Using Surface Area and Molecular Volume Scaling Descriptors . . . . . . . 981--992 A. V. Larin and D. P. Vercauteren Approximations of the Mulliken Charges for the Oxygen and Silicon Atoms of Zeolite Frameworks Calculated with a Periodic Hartree--Fock Scheme . . . . . 993--1001 Janet E. Del Bene and John D. Watts and Rodney J. Bartlett Structure and properties of NH$_5$$^{2+}$: A dication with two 2-electron 3-center bonds . . . . . . . 1003--1007 Jan Cz. Dobrowolski and Aleksander P. Mazurek C$_{60}$ carbyne knots (from 0$_1$ to 6$_3$): Theoretical NMR spectra . . . . 1009--1015 T. Levitina and E. J. Brändas Perturbed Ellipsoidal Wave Functions for Quantum Scattering . . . . . . . . . . . 1017--1022 Lars Freund and Martin Klessinger Photochemical Reaction Pathways of Ethylene . . . . . . . . . . . . . . . . 1023--1028 S. Castillo and V. Bertin and E. Solano-Reyes and H. Luna-Garcia and A. Cruz and E. Poulain Theoretical Studies on Hydrogen Activation by Iridium Dimers . . . . . . 1029--1035 O. Dolgounitcheva and V. G. Zakrzewski and J. V. Ortiz and G. V. Ratovski Electron Propagator Theory of Conformational Effects on Anisole and Thioanisole Photoelectron Spectra . . . 1037--1043 I. Flamant and J. G. Fripiat and J. Delhalle Advantages of the Fourier Space RHF Band Structure Approach: Application to Polyoxymethylene Using a Distributed Basis Set of $s$-Type Gaussian Functions 1045--1054 Petter Persson and Arvids Stashans and Robert Bergström and Sten Lunell Periodic INDO calculations of organic adsorbates on a TiO$_2$ surface . . . . 1055--1066 Simon Dorfman and David Fuks and Vlad Liubich Sign of the Interaction Parameter in Disordered Fe-Al Alloys . . . . . . . . 1067--1073 Hidemi Nagao and Masaki Mitani and Masamichi Nishino and Yasuteru Shigeta and Yasunori Yoshioka and Kizashi Yamaguchi Possibility of Charge-Mediated Superconductors in the Intermediate Region of Metal-Insulator Transitions 1075--1084 Donald E. Ellis and Simon Dorfman and David Fuks and Ronit Evenhaim and Kleber C. Mundim Embedded Cluster and Supercell Study of the Structure of the Interstitial Cu-C Solid Solutions . . . . . . . . . . . . 1085--1092 Jean-Pol Vigneron and Abboud Benaissa and Isabelle Derycke and Alain Wiame and R. Sporken Atomic motion at germanium surfaces: Scanning tunneling microscopy and Monte Carlo simulations . . . . . . . . . . . 1093--1097
Anonymous Published Symposia . . . . . . . . . . . XII Anonymous Volume Table of Contents . . . . . . . . I Anonymous Introduction . . . . . . . . . . . . . . 1099--1099 S. M. Tasso and L. Bruno-Blanch and G. L. Estiú On the Origin of the Lack of Anticonvulsant Activity of Some Valpromide Derivatives . . . . . . . . . 1127--1136 Jane S. Murray and Fakher Abu-Awwad and Peter Politzer and Leslie C. Wilson and Allan S. Troupin and Ryan E. Wall Molecular Surface Electrostatic Potentials of Anticonvulsant Drugs . . . 1137--1143 Cristiano Ruch Werneck Guimarães and Joaquim Delphino Da Motta Neto and Ricardo Bicca De Alencastro Phytochrome Structure: A New Methodological Approach . . . . . . . . 1145--1157 Krassimir K. Stavrev and Michael C. Zerner Studies on the Hydrogenation Steps of the Nitrogen Molecule at the \em Azotobacter vinelandii Nitrogenase Site 1159--1168 Michael Ramek and Sanja Tomic\' RHF Conformational Analysis of the Auxin Phytohormones $n$-Ethyl-Indole-3-Acetic Acid $(n = 4, 5, 6)$ . . . . . . . . . . 1169--1175 George R. Pack and Linda Wong and Gene Lamm P$K_a$ of cytosine on the third strand of triplex DNA: Preliminary Poisson--Boltzmann calculations . . . . 1177--1184 Stephen P. Molnar and James W. King Parametric Transform and Moment Indices in the Molecular Dynamics of $n$-Alkanes 1185--1194 M. L. Lorenzini and L. Bruno-Blanch and G. L. Estiú Theoretical Approach to the Pharmacophoric Pattern of GABAB Analogs 1195--1208 Milan Randi\'c and Jan Cz. Dobrowolski Optimal Molecular Connectivity Descriptors for Nitrogen-Containing Molecules . . . . . . . . . . . . . . . 1209--1215 Anonymous Volume Title Page . . . . . . . . . . . 1217
H. L. Kennedy and Y. Zhao Evaluation of Integrals over STOs on Different Centers and the Complementary Convergence Characteristics of Ellipsoidal-Coordinate and Zeta-Function Expansions . . . . . . . . . . . . . . . 1--13 M. W. Cadilhe and J. J. Soares Neto Classical Four-Body Problem in Hyperspherical Coordinates . . . . . . . 15--24 Yannis Komninos and Cleanthes A. Nicolaides Molecular Shape, Shape of the Geometrically Active Atomic States, and Hybridization . . . . . . . . . . . . . 25--34 Hiroshi Ichikawa and Atsushi Yoshida Complete One- and Two-Center Partitioning Scheme for the Total Energy in the Hartree--Fock Theory . . . . . . 35--46 Thomas R. Cundari and Wentao Fu Reaction pathways for model II-VI precursors: A computational study . . . 47--56 Regina R. Monaco and William C. Gardiner and Stephen Kirschner Semiempirical Studies of Ring Twisting in cis-Stilbene and Related Biomolecules 57--62 Mohammadou Mérawa and Michel Rérat and Albert Lichanot Compton Profiles and Polarizability as Two Similar Probes of the Electronic Structure of 14 Electron Diatomic Molecules: An Ab Initio Study . . . . . 63--74 Wan-Ping Hu and Sean A. Harris and Peter W. Harland and Leon F. Phillips Collisional Reorientation of Symmetric-Top Molecules in Stark Fields 75--82 Hidetsugu Ikegami Coherent positronium molecule Ps$_n$ and scanning clustering microscopy . . . . . 83--99 Tarmo Tamm and Jüri Tamm and Mati Karelson A Quantum-Mechanical Study of Oxidized Oligopyrroles . . . . . . . . . . . . . 101--109 Lawrence J. Dunne Application of the Field-Theoretic Method of Bohm and Pines to a Study of the Metal-Insulator Transition in Doped Dielectric Media . . . . . . . . . . . . 111--120
Gloria E. Moyano and José L. Villaveces Approximation to Wave Functions, Energies, and Energy Derivatives for Molecular Systems Based on Distribution Theory . . . . . . . . . . . . . . . . . 121--132 Shmuel Zilberg and Yehuda Haas The Electron-Pair Origin of Antiaromaticity: Spectroscopic Manifestations . . . . . . . . . . . . . 133--145 R. Eid Higher Order Finite Element Solution of the One-Dimensional Schrödinger Equation 147--152 A. L. Almeida and J. B. L. Martins and C. A. Taft and E. Longo and W. A. Lester Jr. Theoretical Study of Water Coverage on MgO Surfaces . . . . . . . . . . . . . . 153--165 David C. Moule and Richard H. Judge and Haisheng Liu and Edward C. Lim Torsional symmetry dependence of $S_1$ dynamics in molecules that undergo methyl internal rotation . . . . . . . . 167--176 S. Yamada and M. Nakano and H. Nagao and K. Yamaguchi Electron Correlation and Structure Dependencies of the Second Hyperpolarizability of Ethylene . . . . 177--183 J. C. Angulo and E. Romera Improved Upper Bounds for the Atomic Ionization Potential . . . . . . . . . . 185--189 P. C. Mishra and Anil Kumar Modified Hybridization Displacement Charge Scheme for $\pi$-Electron Systems: Study of Molecular Electrostatic Potential Maps . . . . . . 191--200 Ying Dai and Shi-liang Ding Lie Algebraic Approach to Multiphoton Excitation of Diatomic Molecules in Intense Laser Fields . . . . . . . . . . 201--207 Cleanthes A. Nicolaides On the Application of Conventional Quantum Chemistry Methods of Computation to States Perturbed by the Continuous Spectrum . . . . . . . . . . . . . . . . 209--213 Michael C. Zerner Book review . . . . . . . . . . . . . . 215--215
I. Lukovits and S. Nikoli\'c and N. Trinajsti\'c Resistance Distance in Regular Graphs 217--225 Mireille Defranceschi and Claude Le Bris Computing a Molecule in Its Environment: A Mathematical Viewpoint . . . . . . . . 227--250 Motoyuki Shiga and Fumihiko Aiga and Kotoku Sasagane Dynamic Hyperpolarizabilities in Mòller--Plesset Perturbation Theory . . . 251--271 S. El-Taher Theoretical Study on the Gas-Phase Reactivity of Halogenated Alkylperoxyl Radicals Toward Alkenes . . . . . . . . 273--283 D. Wechsler and J. Ladik Contribution to the Theory of High-Temperature Superconductivity in YBa$_2$Cu$_3$O$_7$ . . . . . . . . . . . 285--294
M. Nakano and S. Yamada and H. Nagao and K. Yamaguchi Numerical coupled Liouville approach: Application to second hyperpolarizability of molecular aggregate . . . . . . . . . . . . . . . 295--306 F. E. Jorge and E. P. Muniz Accurate Adapted Gaussian Basis Sets for the Atoms from H Through Xe . . . . . . 307--312 Maofa Ge and Jikang Feng and Cheng Yang and Zhiru Li and Chiachung Sun DFT studies on Ti$_n$C$_{2n}$ $(n = 1{\rm --}6)$ clusters . . . . . . . . . 313--318 Josep M. Oliva Bonding in Benzene Methylene Isomers: Modern VB Study Using Spin-Coupled Theory . . . . . . . . . . . . . . . . . 319--327 S. Yamada and M. Nakano and K. Yamaguchi CAS-SCF and Density Functional Calculations of Second Hyperpolarizabilities for a Nitronyl Nitroxide Radical . . . . . . . . . . . 329--336 V. S. Gurin Quantum chemistry of quantum size-effects in semiconductors: Small clusters electronic structure calculations . . . . . . . . . . . . . . 337--341 Genady Davidov and David Fuks and Simon Dorfman and Genrich L. Krasko Volume-Dependent Potential Approach for Tungsten . . . . . . . . . . . . . . . . 343--348 S. M. Patra and S. Vishveshwara Classification of Polymer Structures by Graph Theory . . . . . . . . . . . . . . 349--356 Hendrik J. Monkhorst Book review . . . . . . . . . . . . . . 357--358
A. V. Titov and N. S. Mosyagin Generalized relativistic effective core potential: Theoretical grounds . . . . . 359--401 Fumihiko Aiga and Tsukasa Tada Multiple Cluster Model (MCM) for Surface Reaction Systems . . . . . . . . . . . . 403--413 J. A. Cogordan and M. Mayoral and E. Angeles and R. A. Toscano and R. Martínez Neuroleptic and antidepressant tricyclic compounds: Theoretical study for predicting their biological activity by semiempirical, density functional, and Hartree--Fock methods . . . . . . . . . 415--432 Carlos Kubli-Garfias Comparative Study of the Electronic Structure of Pregnanolones by Ab Initio Theory . . . . . . . . . . . . . . . . . 433--440 Hendrik J. Monkhorst Book review . . . . . . . . . . . . . . 441--442
Anonymous Volume Table of Contents . . . . . . . . i I. Porras and F. Arias De Saavedra Description of correlated densities for few-electron atoms by simple functional forms . . . . . . . . . . . . . . . . . 443--454 I. Porras and D. Matthew Feldmann and Frederick W. King A nonlinear programming approach to lower bounds for the ground-state energy of helium . . . . . . . . . . . . . . . 455--463 J. Morales and J. J. Peña and G. Ovando and V. Gaftoi Theoretical and Computational Development --- Generalized Potentials: Free Particle, Harmonic, and Morse Partner Potentials . . . . . . . . . . . 465--472 Viraht Sahni and Marlina Slamet Electron correlations in Kohn--Sham exchange-only theory . . . . . . . . . . 473--480 Branko S. Jursic High-Level Ab Initio Computational Study of Doublet and Quartet Nitrogen Reaction with Methane . . . . . . . . . . . . . . 481--490 Toshikatsu Koga and Katsutoshi Kanayama and Shinya Watanabe and Ajit J. Thakkar Analytical Hartree--Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li$^+$ to Cs$^+$, H$^-$ to I$^-$ . . . . . . . . . . . . . 491--497 M. E. Alikhani Structural, vibrational, and bonding analysis of M$_2$\bondSiO (M = Li or Ag) using density functional theory . . . . 499--503 Juan Sebastian Gómez-Jeria and Luis Lagos-Arancibia Quantum-Chemical Structure-Affinity Studies on Kynurenic Acid Derivatives as Gly/NMDA Receptor Ligands . . . . . . . 505--511 Erik Deumens Book Review . . . . . . . . . . . . . . 513--514 Anonymous Volume Title Page . . . . . . . . . . . 515
Rafie H. Abu-Eittah and A. M. Al-Omar Electronic Absorption Spectra of Some Highly Perturbed N-Sulfinylanilines: Molecular Orbital Treatment . . . . . . 1--13 Fateh S. Nandel and Nandita Malik and Balvinder Singh and D. V. S. Jain Conformational structure of peptides containing dehydroalanine: Formation of $\beta$-bend ribbon structure . . . . . 15--23 Ari Lahti and Matti Hotokka and Kari Neuvonen and Gunnar Karlström A CASSCF study on the lowest $\pi\rightarrow\pi*$ excitation of urocanic acid . . . . . . . . . . . . . 25--37 Marian Czerwi\'nski Local density functional theory applied to spin coupling in Fe$_6$S$_6$$^{5+}$ supercluster . . . . . . . . . . . . . . 39--51 Guosen Yan and Ying Xue and Daiqian Xie Theoretical Studies of Force Fields and IR Spectra of Isocytosine . . . . . . . 53--60 Andrea Caneschi and Fabrizia Fabrizi de Biani and Lars Kloo and Piero Zanello Magnetic and Redox Properties in Hydroxo- and Alkoxo-Bridged Fe(III) Binuclear Complexes: A Density Functional Study . . . . . . . . . . . . 61--71 Djamal Bouzida and Paul A. Rejto and Sandra Arthurs and Anthony B. Colson and Stephan T. Freer and Daniel K. Gehlhaar and Veda Larson and Brock A. Luty and Peter W. Rose and Gennady M. Verkhivker Computer Simulations of Ligand-Protein Binding with Ensembles of Protein Conformations: A Monte Carlo Study of HIV-1 Protease Binding Energy Landscapes 73--84
Robert Ponec and Ramon Carbó-Dorca Chemical bonds from the condition of minimal pair fluctuation: Correlated case . . . . . . . . . . . . . . . . . . 85--91 Frederick W. King Convergence accelerator approach for the evaluation of some three-electron integrals containing explicit $r_{ij}$ factors . . . . . . . . . . . . . . . . 93--99 Rikuzo Seto and Ivan V. Stankevich On an Application of the Intermediate Hamiltonian Method for Molecular Systems 101--107 Daniel Zeroka and James O. Jensen and Alan C. Samuels Infrared Spectra of Some Isotopomers of Isopropylamine: A Theoretical Study . . 109--126 Robert Ponec and Roberto C. Bochicchio Nonlinear pair population analysis: The study of basis-set dependence . . . . . 127--137 Young-Kyu Han and Cheolbeom Bae and Yoon Sup Lee Two-Component Calculations of Spin-Orbit Effects for a van der Waals Molecule Rn$_2$ . . . . . . . . . . . . . . . . . 139--143 Soo Gyeong Cho and Bang Sam Park Ab initio and density functional studies on bonding nature of the N\bondN bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole . . . . . . 145--154 S. B. Trickey Book review . . . . . . . . . . . . . . 155--156
André Melo and Maria João Ramos A New Partitioning Scheme for Molecular Interacting Systems Within a Multiconfigurational or Monoconfigurational Hartree--Fock Formalism . . . . . . . . . . . . . . . 157--176 M. Theologitis and G. C. Screttas and S. G. Raptis and M. G. Papadopoulos The Polarizability and the Second Hyperpolarizability of Tetrakis(phenylethynyl)ethene and Several of Its Lithiated Derivatives . . 177--187 Li-Hwa Lu Density Functional Study of Tricyclo(3,3,1,13,7)decane and Tricyclo(3,3,1,13,7)decsilane and Their Halogen Derivatives . . . . . . . . . . 189--198 Qian Shu Li and Au Chin Tang Vibration Spectra and NMR Spectra of Octahedral ($O_h$ and $O$) Fullerenes 199--205 B. L. Burrows and A. T. Amos and S. G. Davison Approximations in the Theory of Charge Transfer Through Bridged Systems . . . . 207--220 Xin Xu and Xin Lü and Nanqin Wang and Qianer Zhang and Masahiro Ehara and Hiroshi Nakatsuji CASSCF Study of Bonding in NiCO and FeCO 221--231 Jonathan C. Rienstra-Kiracofe and Henry F. Schaefer III Book review . . . . . . . . . . . . . . 233--234
Anonymous Lionel Goodman . . . . . . . . . . . . . 235 Anonymous Photo of Lionel Goodman . . . . . . . . 235--235 Michael Kasha Introduction: Lionel Goodman's Research Career . . . . . . . . . . . . . . . . . 237--237 Anonymous Biographical Sketch --- Lionel Goodman 239--239 Anonymous Lionel Goodman --- Publications . . . . 241--244 Anonymous PhD Students and Post-Doctoral Fellows of Lionel Goodman . . . . . . . . . . . 245--245 Anonymous List of participants . . . . . . . . . . 247--247 Andrzej A. Jarz\kecki and Ernest R. Davidson and Quan Ju and Charles S. Parmenter Scaled Quantum Mechanical Study of Vibrational Force Field for $p$-difluorobenzene and $p$-fluorotoluene . . . . . . . . . . . 249--260 R. Lefebvre High-Frequency Floquet Theory: Test of the Applicability of the Golden Rule . . 261--267 J. K. Badenhoop and F. Weinhold Natural Steric Analysis of Internal Rotation Barriers . . . . . . . . . . . 269--280 Hendrik J. Monkhorst Views of a Molecule by Chemists and Physicists . . . . . . . . . . . . . . . 281--285 Hideki Mizobe and Hiroko Shimada and Ryoichi Shimada Pressure-Induced Phase Transitions of 1,2,4,5- Tetrafluorobenzene Crystal . . 287--293 Debora Henseler and Rupert Rebentisch and Georg Hohlneicher Interconversions of $Z$-1,3,5-hexatriene conformers: A theoretical study . . . . 295--305 A. M. Mebel and H. L. Lin and S. H. Lin Ab initio molecular orbital and density functional study of the C$_6$ H$_6$\cdotI$_2$ complex in the ground and excited electronic states . . . . . 307--318 Peter Babinec and Jerzy Leszczynski An ab initio study of the structures and properties of the XH$_4$$^{2+}$ and XH$_6$$^{2+}$ (X = C, Si, Ge) dications 319--324 F. A. Matsen The Freeon Theory of Molecular Magnets. III. The Linear Polyene Model . . . . . 325--329 Jerzy Cioslowski and Tereza Varnali Systematic Analysis of Substituent Effects. II. Charges and Energies of Atoms in Fluorochloroethanes . . . . . . 331--339 John G. Philis and Constantine Kosmidis Searching for the Conformers of $n$-Butylbenzene . . . . . . . . . . . . 341--345 Bruce J. Fender and Kurt W. Short and David K. Hahn and Patrik R. Callis Vibrational Assignments for Indole with the Aid of Ultrasharp Phosphorescence Spectra . . . . . . . . . . . . . . . . 347--356 Irwin Tobias Quantum Theory of Thermal Fluctuations in DNA Miniplasmids . . . . . . . . . . 357--360 Mary K. Raymond and Josef Michl Quantum Confinement Induced Collapse of a Large to a Small Radius Self-Trapped Exciton in a Permethylated Polysilane Chain . . . . . . . . . . . . . . . . . 361--367 Xuan Yao and Sean P. McGlynn Optogalvanism in a Neon Plasma . . . . . 369--377 Per-Olov Löwdin Connection Between Semi-Empirical and Ab Initio Methods in the Quantum Theory of Molecular Electronic Spectra . . . . . . 379--391 William H. Adams Definition of Eigenproblems Suited to Intermolecular Perturbation Theory . . . 393--404 Ming-Der Su and San-Yan Chu Density functional theory of C\bondH bond activation by transition-metal complex: A ($\eta^5$-C$_5$H$_5$)ML (M = Rh, Ir; L = CH$_2$, CO, SH$_2$, PH$_3$)+CH$_4$ case study . . . . . . . 405--410 A. Vivier-Bunge and V. H. Uc and Y. G. Smeyers Two-Dimensional Treatment of the Aldehydic Carbonyl Torsion and Hydrogen Wagging in Gas-Phase Propanal . . . . . 411--420 Javier Catalán and Juan Carlos Del Valle and Cristina Díaz and Jose Palomar and Jose L. G. De Paz and Michael Kasha Solvatochromism of Fluorophores with an Intramolecular Hydrogen Bond and Their Use as Probes in Biomolecular Cavity Sites . . . . . . . . . . . . . . . . . 421--438 B. S. Zou and R. B. Little and J. P. Wang and M. A. El-Sayed Effect of Different Capping Environments on the Optical Properties of CdS Nanoparticles in Reverse Micelles . . . 439--450 S. Gnanakaran and R. M. Hochstrasser Effect of Vibrational Coherence on Rotational Dynamics in Solution . . . . 451--462 William B. Davis and Michael R. Wasielewski and Mark A. Ratner Influence of Substituents and Chain Length on the Optical Properties of Poly(p-phenylenevinylene) Oligomers . . 463--471
P. P. Schmidt Hall Model Reaction Surface for HCN . . 473--482 Yu. A. Rylov Coupled Quantum-Classical Description in the Schrödinger Representation . . . . . 483--498 L. I. Gurski\uì and L. I. Komarov and A. M. Solodukhin Group of Symmetry of the Periodic System of Chemical Elements . . . . . . . . . . 499--508 Hideaki Ishikawa and Kazuo Yamamoto and Kazumi Fujima and Misako Iwasawa An Accurate Numerical Multicenter Integration for Molecular Orbital Theory 509--523 Kenji Mishima and Koichi Yamashita A Theoretical Study on Quantum Control of Photodissociation Dynamics by Ultrashort Chirped Laser Pulses . . . . 525--532 Michael C. Zerner Book Review: \em The Symmetric Group in Quantum Chemistry, by Ruben Pauncz . . . 533--533 Frank Jensen Book Review: \em Theoretical Organic Chemistry, by C. Parkanyi . . . . . . . 535--535
Anonymous Volume Table of Contents . . . . . . . . I Dieter Schuch Effective Description of the Dissipative Interaction Between Simple Model-Systems and Their Environment . . . . . . . . . 537--547 Huub J. J. van Dam and Joop H. van Lenthe and Paul J. A. Ruttink Exact Size Consistency of Multireference Mòller--Plesset Perturbation Theory . . . 549--558 V. Gineityte The Matrix Form of the Noncanonical Theory of Molecular Orbitals . . . . . . 559--570 Branko S. Jursic High-Level Ab Initio Computational Study of Acetylene Radical Cation and Anion Decomposition Process . . . . . . . . . 571--579 Boris Minaev and Hans Ågren Spin Uncoupling in Ethylene Activation by Palladium and Platinum Atoms . . . . 581--596 Yoshi-Ichi Suzuki Structure of Molecular Energy Levels of Homonuclear Diatomic Molecules . . . . . 597--604 Anonymous Volume Title Page . . . . . . . . . . . 605
Francesco Faglioni and William A. Goddard III GVB-RP: A reliable MCSCF wave function for large systems . . . . . . . . . . . 1--22 Thomas La Cour Jansen and Sten Rettrup and C. R. Sarma and Jaap G. Snijders and Paolo Palmieri On the evaluation of spin-orbit coupling matrix elements in a spin-adapted basis 23--27 Joseph S. Francisco An ab initio study of the structures and energetics of CH$_3$ OCl and CH$_3$ ClO 29--35 Jerzy Moc On the kinetic stability of the SH$_3$ X species with X = F, Cl . . . . . . . . . 37--43 Thomas Simonson Dielectric relaxation in proteins: Microscopic and macroscopic models . . . 45--57
Roman Osman and Giuliano Alagona and Caterina Ghio Introduction . . . . . . . . . . . . . . 59--60 Cezary Czaplewski and Marta Pasenkiewicz-Gierula and Jerzy Ciarkowski G Protein-coupled receptor-bioligand interactions modeled in a phospholipid bilayer . . . . . . . . . . . . . . . . 61--70 Francesca Fanelli and Cristina Menziani and Alexander Scheer and Susanna Cotecchia and Pier G. De Benedetti Theoretical study on receptor-G protein recognition: New insights into the mechanism of the $\alpha$1b-adrenergic receptor activation . . . . . . . . . . 71--83 Anna M. Nilsson and Mihirinie Wijaywardene and George Gkoutos and Keith M. Wilson and Nelson Fernández and Christopher A. Reynolds Correlated mutations in the HLA class II molecule . . . . . . . . . . . . . . . . 85--96 Frank E. Blaney Homology modeling and ab initio calculations identify a basis for ligand selectivity for the PPAR$\gamma$ nuclear hormone receptor . . . . . . . . . . . . 97--111 Djamal Bouzida and Paul A. Rejto and Gennady M. Verkhivker Monte Carlo study of ligand-protein binding energy landscapes with the weighted histogram analysis method . . . 113--121 György M. Keserü and István Kolossváry and István Székely Inhibitors of cytochrome P450 catalyzed insecticide metabolism: A rational approach . . . . . . . . . . . . . . . . 123--135 Andrea T. Hadfield and Adrian J. Mulholland Active-site dynamics of ASADH-A bacterial biosynthetic enzyme . . . . . 137--146 Karin Kolmodin and Johan Åqvist Computational modeling of catalysis and binding in low-molecular-weight protein tyrosine phosphatase . . . . . . . . . . 147--159 G. Dive and D. Dehareng Serine peptidase catalytic machinery: Cooperative one-step mechanism . . . . . 161--174 Giuliano Alagona and Caterina Ghio and Susanna Monti Ab initio study of preferential interactions between aromatic side chains . . . . . . . . . . . . . . . . . 175--186 L. De Gioia and P. Fantucci and B. Guigliarelli and P. Bertrand Ab initio investigation of the structural and electronic differences between active-site models of [NiFe] and [NiFeSe] hydrogenases . . . . . . . . . 187--195 Maria Pavlov and Margareta R. A. Blomberg and Per E. M. Siegbahn New aspects of H$_2$ activation by nickel-iron hydrogenase . . . . . . . . 197--207 Ursula Rothlisberger and Paolo Carloni Ab initio molecular dynamics studies of a synthetic biomimetic model of galactose oxidase . . . . . . . . . . . 209--218 Nadia Rega and Maurizio Cossi and Vincenzo Barone and Christian Silvio Pomelli and Jacopo Tomasi Toward an effective and reliable representation of solvent effects in the study of biochemical systems . . . . . . 219--227 Jian Hui Wu and Peter J. Winn and György G. Ferenczy and Christopher A. Reynolds Solute polarization and the design of cobalt complexes as redox-active therapeutic agents . . . . . . . . . . . 229--236 Elsa S. Henriques and Margarida Bastos and Carlos F. G. C. Geraldes and Maria João Ramos Computational approaches to the study of some lanthanide (III)-polyazamacrocyclic chelates for magnetic resonance imaging 237--248 Rebecca Pogni and Giovanni Della Lunga and Elena Busi and Riccardo Basosi Lineshape analysis of heme-protein-derived radicals based on simulation of EPR spectra . . . . . . . 249--254 Anonymous List of Participants . . . . . . . . . . 255--263
Lue-Yung Chow Chiu and Mohammad Moharerrzadeh Fourier transform of spherical Laguerre Gaussian functions and its application in molecular integrals . . . . . . . . . 265--273 Marek J. Wójcik and Marek Boczar and Marzena Stoma Spectroscopic and theoretical study of vibrational spectra of hydrogen-bonded tropolone . . . . . . . . . . . . . . . 275--282 Jin-Quan Chen and Xiang-Jun Xin and Peng-Dong Fan and Jia-Lun Ping Algebraic expressions of irreducible bases for molecules C$_{20}$ H$_{20}$, C$_{80}$, and C$_{240}$ . . . . . . . . 283--297 Branko S. Jursic High level of ab initio and density functional theory evaluation of the C\bondO bond dissociation energies in the dimethyl ether anion . . . . . . . . 299--306 Anil Kumar and Bidhan C. Saha and Ali A. Khan and Vijay Kumar and Sunil K. Verma and Krishna K. Prasad Depopulation of low-Rydberg Na atom in collisions with rare gases: A molecular-state treatment . . . . . . . 307--316 Fernando Mendizabal Theoretical study of the Au-ethylene interaction . . . . . . . . . . . . . . 317--324
Khaled Fakhreddine and Hafez Kobeissi and Mahmoud Korek Bound states of the coupled-channel Schrödinger equation: General eigenvalue function . . . . . . . . . . . . . . . . 325--332 Valerio Magnasco and Arnaldo Rapallo and Massimo Casanova New translation method for STOs and its application to calculation of overlap integrals . . . . . . . . . . . . . . . 333--340 J. Planelles and J. Karwowski and W. Jaskólski Adaptation of one-electron basis sets to spatial confinements . . . . . . . . . . 341--347 Cheng Chen and Shuang-Fuh Shyu Theoretical study of single-bonded nitrogen cluster-type molecules . . . . 349--356 Youliang Wang and John R. Gunn Computational study of structures and proton transfer in hydrogen-bonded ammonia complexes using semiempirical valence-bond approach . . . . . . . . . 357--367 Maciej Gutowski Favorable performance of the DFT methods in predicting the minimum-energy structure of the lowest triplet state of WF$_4$ . . . . . . . . . . . . . . . . . 369--375 Xin Lü and Xin Xu and Nanqin Wang and Qianer Zhang Convergence from clusters to the bulk solid: Ab initio calculations of (MgO)$_x$ $(x = 2{\rm --}16)$ clusters 377--386 David A. Micha Book review . . . . . . . . . . . . . . 387--388
C. R. Sarma and Dipan K. Ghosh and C. Y. Kadolkar Graphical approach to correlations in high-spin systems . . . . . . . . . . . 389--393 Andréi Zaitsevskii and Renzo Cimiraglia Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory . . . . . . . . . . 395--401 Michael J. Smit Multicenter integrals over polarization potential operators . . . . . . . . . . 403--416 Xian-Yang Chen and Tao Wu and Quan Ju and Jie Ma and Guan-Zhi Ju Theoretical study of reactions between AlH($^1\Sigma$) and HF molecule . . . . 417--424 Niyazi Bulut and Abdulkadir Yildiz and Fahrettin Gögta\cs and Sinan Akpinar Quantum wave packet study of O($^1$D) $+$ HCl($v$) $\rightarrow$ ClO($v\prime$) $+$ H reaction . . . . . 425--432 Z. J. Wu and S. Y. Zhang Calculation of chemical bond parameters in La$_{1-x}$Ca$_x$CrO$_3$ $(0.0 \leq x \leq 0.3)$ . . . . . . . . . . . . . . . 433--437 L. Huang and L. Massa and J. Karle Quantum crystallography applied to crystalline maleic anhydride . . . . . . 439--450 Branko S. Jursic Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties . . . . . . . . . . 451--458
Peter G. Whitkop Integral evaluation in the case of a helium atom positioned off-center in a spherical box . . . . . . . . . . . . . 459--467 Chandan Kumar Mondal and Pinaki Chaudhury and S. P. Bhattacharyya Modeling quantum dynamics of photodetachment from closed-shell anions: Static versus fluctuating well-depth models . . . . . . . . . . . 469--478 T. E. Simos High algebraic order explicit methods with reduced phase-lag for an efficient solution of the Schrödinger equation . . 479--496 Anjana Sinha and Rajkumar Roychoudhury WKB and MAF quantization rules for spatially confined quantum mechanical systems . . . . . . . . . . . . . . . . 497--504 Auchin Tang and Zhenfeng Shang and Qiwen Teng and Yinming Pan and Zunsheng Cai and Xuezhuang Zhao and Jikang Feng Theoretical study on the structures and electron spectra of C$_{60}$ M$_{12}$ (M = Li, Na, Be) . . . . . . . . . . . . . 505--509 V. O. Cheranovskii and E. V. Ezerskaya and O. A. Zhikol and A. Kinal and H. O. Pamuk Effect of doping on the ground-state spin of stacked organometallic ferromagnets . . . . . . . . . . . . . . 511--517 J. C. Angulo and E. Romera Erratum: Improved upper bounds for the atomic ionization potential . . . . . . 519--519
Wei-Xing Xu The antiparallel electron correlation coefficient and Coulomb hole structure 1--6 Peng-Dong Fan and Jin-Quan Chen Algebraic solutions for the octahedral group: Group chain $O\supset C_4$ . . . 7--22 Luca Bertini and Dario Bressanini and Massimo Mella and Gabriele Morosi Linear expansions of correlated functions: Variational Monte Carlo case study . . . . . . . . . . . . . . . . . 23--33 Gerd Räther and Yuriko Aoki and Akira Imamura Performance of the elongation method with larger basis sets . . . . . . . . . 35--47 Michel Roche Numerical integration of the Kohn--Sham equations: Integral method for bound states . . . . . . . . . . . . . . . . . 49--54 L. Künne Relations between DFT and CI approximation . . . . . . . . . . . . . 55--58 Claudio Amovilli and Franca Maria Floris and Benedetta Mennucci Theoretical modeling of the symmetric $({C}_{2v})$ electrophilic attachment of chlorine to ethylene in aqueous solution 59--67
Anonymous J. Gerratt . . . . . . . . . . . . . . . 69--69 S. Wilson and M. Raimondi and D. L. Cooper J. Gerratt, 1938--1997 . . . . . . . . . 71--76 Anonymous Scientific publications of J. Gerratt 77--81 J. Gerratt and W. N. Lipscomb Spin-coupled wave functions for atoms and molecules . . . . . . . . . . . . . 83--85 Roy McWeeny An ab initio form of classical valence-bond theory . . . . . . . . . . 87--96 S. J. McNicholas and F. R. Manby State-selective core-optimized spin-coupled theory . . . . . . . . . . 97--102 David E. Parry A${\Sigma}^+\notlongleftrightarrow{\Sigma}^-$ selection rule for the collisions of some atomic ions with diatomic molecules 103--108 Brian T. Sutcliffe The Born--Oppenheimer correction terms for a triatomic system in the Sutcliffe--Tennyson formulation . . . . 109--121 Jaros\law Meller and W\lodzis\law Duch SGA derivation of matrix elements between spin-adapted perturbative wave functions . . . . . . . . . . . . . . . 123--133 S. Wilson On the application of hierarchical orthogonality restrictions to spin-coupled wave functions . . . . . . 135--144 M. Sironi A new procedure to optimize core orbitals in the spin-coupled wave function . . . . . . . . . . . . . . . . 145--151 Pinaki Chaudhury and S. P. Bhattacharyya Bound states in screened and bare Coulomb potentials: A nonorthogonal CI-based route to effective Hamiltonians for two-electron systems . . . . . . . . 153--161 N. H. March Many-electron theory: Density functional approach generalized to treat spin eigenfunctions and relation to spinless low-order density matrices . . . . . . . 163--176 Xiangzhu Li and Josef Paldus Size dependence of the $X^1A_g \rightarrow 1^1B_u$ excitation energy in linear polyenes . . . . . . . . . . . . 177--192 I. Baccarelli and F. A. Gianturco and F. Schneider Spatial structures and electronic excited states of small protonated helium clusters . . . . . . . . . . . . 193--212 Fokke Dijkstra and Joop H. Van Lenthe Aromaticity of bent benzene rings: A VBSCF study . . . . . . . . . . . . . . 213--221 François Ogliaro and David L. Cooper and Peter B. Karadakov Bent-bond versus separated-bond models: A spin-coupled survey for a few organic and inorganic systems . . . . . . . . . 223--229 T. Thorsteinsson and A. Famulari and M. Raimondi A spin-coupled investigation of the electrophilic addition of hydrochloric acid to ethylene . . . . . . . . . . . . 231--239 I. G. Kaplan Nature of binding in small metal clusters . . . . . . . . . . . . . . . . 241--247 Guido Raos and Pietro Bielli and Elena Tornaghi Rotational barriers of amides and polyisocyanates: A spin-coupled study 249--258 M. Raimondi and A. Famulari and E. Gianinetti Spin-coupled study of hydrogen-bonded systems: The Nucleic Acid Pairs . . . . 259--269
P. S. Kushwaha and Anil Kumar and P. C. Mishra Charge distributions and molecular electrostatic potentials around amino acids: Usefulness of hybridization displacement charge . . . . . . . . . . 271--289 Carl Trindle and Mark Braiman and Amy Beth Prager Modeling vibrational spectra of amino acid side chains in proteins: Effects of chloride and bromide counterions on ethylguanidino vibrational frequencies 291--297 Maria João Ramos and André Melo and Elsa S. Henriques and José A. N. F. Gomes and Nathalie Reuter and Bernard Maigret and Wely B. Floriano and Marco A. C. Nascimento Modeling enzyme-inhibitor interactions in serine proteases . . . . . . . . . . 299--314 Qin Mi Wang and Hua Liang Jiang and Kai Xian Chen and Ru Yun Ji and Yuan-Jie Ye Theoretical studies on the possible reaction pathway for the deacylation of the AChE-catalyzed reaction . . . . . . 315--325 Rita Kakkar and Vandana Katoch AM1 study of proton-transfer reactions of barbituric acid . . . . . . . . . . . 327--336 Shao-Wen Zhang and Fu-Chu He Thermolysis mechanism of $N$-acetylpropanamide . . . . . . . . . 337--342 Zden\vek Slanina and Xiang Zhao and Long Y. Chiang and Eiji \=Osawa Biologically active fullerene derivatives: Computations of structures, energetics, and vibrations of C$_{60}$ (OH)$_x$ and C$_{60}$(NO$_2$)$_y$ . . . 343--349 A. Baeten and M. Tafazoli and M. Kirsch-Volders and P. Geerlings Use of the HSAB principle in quantitative structure-activity relationships in toxicological research: Application to the genotoxicity of chlorinated hydrocarbons . . . . . . . . 351--355 S. N. Datta and Deepak Shah Transport of excitation energy in a three-dimensional doped molecular aggregate. VII. Physical chemistry of exciton processes in thylakoid membrane 357--370 George V. Gkoutos and Christopher Higgs and Robert P. Bywater and Paul R. Gouldson and Christopher A. Reynolds Evidence for dimerization in the $\beta_2$-adrenergic receptor from the evolutionary trace method . . . . . . . 371--379
A. V. Belousov and V. A. Kovarsky and B. S. Yastrebov Influence of the polar medium fluctuation on the nonradiative electron transfer in molecules . . . . . . . . . 381--386 Patricia Pérez and Gerald Zapata-Torres and Julia Parra-Mouchet and Renato Contreras Basicity and solvent effects on hydrogen bonding in NR$_3\cdots$HCOOH (R $=$ H, CH$_3$) model systems . . . . . . . . . 387--394 Cheng Chen and Shuang-Fuh Shyu and Fu-Sheng Hsu Theoretical study of salicylaldehyde conformal isomers and their intramolecular oxygen and hydrogen relations . . . . . . . . . . . . . . . 395--404 Chuanyun Xiao and Sven Krüger and Thomas Belling and Markus Mayer and Notker Rösch Relativistic effects on geometry and electronic structure of small Pd$_n$ species $(n = 1, 2, 4)$ . . . . . . . . 405--416 Clarissa O. Da Silva and Edilson C. Da Silva and M. A. Chaer Nascimento Pseudospectral calculation of the gas-phase acidities of aliphatic alcohols . . . . . . . . . . . . . . . . 417--422 Yoichi Yamaguchi and Yosuke Nagasawa and Satoshi Shimomura and Kenji Tabata Reaction model for methane oxidation on reduced SnO$_2$ (110) surface . . . . . 423--433 Yannis Komninos and Cleanthes A. Nicolaides Erratum: Molecular shape, shape of the geometrically active atomic states, and hybridization . . . . . . . . . . . . . 435--435
Anonymous George G. Hall . . . . . . . . . . . . . 437--437 George G. Hall Recollections and reflections . . . . . 439--453 Toshikatsu Koga and Hisashi Matsuyama Explicitly correlated extracule densities for two-electron atoms . . . . 455--465 R. D. Levine On the independence of correlated events 467--478 Inmaculada Martin Quantum defect and transition probabilities . . . . . . . . . . . . . 479--489 Yuriko Aoki and Akira Imamura A simple rule to find nondisjoint NBMO degenerate systems for designing high-spin organic molecules . . . . . . 491--502 Gerald M. Maggiora and Paul G. Mezey A fuzzy-set approach to functional-group comparisons based on an asymmetric similarity measure . . . . . . . . . . . 503--514 Osamu Takahashi and Ko Saito and Satoshi Yabushita Simple SCF method with spin-orbit interaction: SOSCF method . . . . . . . 515--530 R. G. Woolley Charged particles, gauge invariance, and molecular electrodynamics . . . . . . . 531--545 S. Wilson Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules . . . . . . . . . . . 547--552 Eric Cances and Mireille Defranceschi and Claude Le Bris Some recent mathematical contributions to quantum chemistry . . . . . . . . . . 553--557 B. L. Burrows and F. M. Moideen and A. T. Amos Approximate analytical solutions for two-state time-dependent problems . . . 559--571 Roy McWeeny and Claudio Amovilli Locality and nonlocality in quantum mechanics: A two-proton EPR experiment 573--584 A. T. Amos and B. L. Burrows A note on current flow in donor-bridge-acceptor systems . . . . . 585--594 R. L. Hudson Some properties of reduced density operators . . . . . . . . . . . . . . . 595--599
G. G. Hall and D. Rees A theory of special points in two-dimensional solid-state calculations 601--615 Lawrence J. Dunne and Erkki J. Brändas and John N. Murrell $D$-wave condensate and essential phenomenological description of some properties of high $T_c$ cuprate superconductors . . . . . . . . . . . . 617--626 Ivan Gutman On the Hall rule in the theory of benzenoid hydrocarbons . . . . . . . . . 627--632 Shigeru Arimoto and Kenichi Fukui and Peter Zizler and Keith F. Taylor and Paul G. Mezey Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V . . . 633--644 E. A. G. Armour and V. Zeman Corrections to the Born--Oppenheimer approximation as applied to a system made up of hydrogen and antihydrogen . . 645--652 Yoshihiro Saito and Masataka Nagaoka Characteristics of numerical realization via stochastic partial differential equation: An application to density matrix calculation . . . . . . . . . . . 653--660 Kiyoshi Tanaka and Tapas K. Ghosh and Takeo Sakai CSF-based multireference coupled-pair approximation. IV. Revision of coupling term and application to Rydberg-valence avoided crossing in lowest two $^1\Sigma^+$ excited states of FH molecule and lowest two $^3{\Pi}_g$ states of F$_2$ molecule . . . . . . . . 661--668 Akitomo Tachibana and Koichi Nakamura and Ken Sakata and Takatoshi Morisaki Application of the regional density functional theory: The chemical potential inequality in the HeH$^+$ System . . . . . . . . . . . . . . . . . 669--679 Brian T. Sutcliffe Dipole moment surfaces and spectroscopic calculations . . . . . . . . . . . . . . 681--695 Milan Randi\'c and Xiaofeng Guo Resonance energy of giant benzenoid hydrocarbon C$_{78}$H$_{26}$ . . . . . . 697--708 Elena V. Akhmatskaya and Matthew D. Cooper and Neil A. Burton and Andrew J. Masters and Ian H. Hillier Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential . . . . . . . . . . 709--719 Jerry Ray Dias Analysis of $\pi$-electronic structures of small alternant hydrocarbons to infinitely large polymeric strips: The aufbau principle and end-group effects 721--733 Hiroshi Fujimoto and Tomohiro Suzuki Quantum theory in organic chemistry: Electronic structure and chemical reactivity of ($\pi$-allyl)palladium complexes . . . . . . . . . . . . . . . 735--744 Hideharu Nobutoki Broken-symmetry orbitals for the quasidiabatic electronic states of polymers . . . . . . . . . . . . . . . . 745--752 Jun-Ichi Aihara and Atsushi Sakurai Kinetic stability of C$_{78}$ fullerene isomers as revealed by the bond resonance energy method . . . . . . . . 753--760 Akira Imamura and Hiroyuki Sugiyama and Yuuichi Orimoto and Yuriko Aoki Ab initio through space/bond interaction analysis on the stereoelectronic effect by modifying the exponents of the basis set . . . . . . . . . . . . . . . . . . 761--768
Peng-Dong Fan and Jin-Quan Chen and Luke Mcaven and Philip Butler Unique Euler angles and self-consistent multiplication tables for double point groups . . . . . . . . . . . . . . . . . 1--9 A. Palma and V. M. León and L. Sandoval The convolution theorem and the Franck--Condon integral . . . . . . . . 11--15 Gudrun Schürer and Peter Gedeck and Maik Gottschalk and Timothy Clark Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods . . 17--31 Shigeyuki Aono Theory of optical rotation, Faraday effect, and inverse Faraday effect . . . 33--45 Chaojie Wang and Song Ye Theoretical study on the insertion reactions of Ti$^+$ ($^2$F) with HF, HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$, CH$_4$, and SiH$_4$ . . . . . . . . . . 47--54 K. Yabana and G. F. Bertsch Time-dependent local-density approximation in real time: Application to conjugated molecules . . . . . . . . 55--66
Jia-Lun Ping and Jin-Quan Chen Subgroup-chain symmetry-adapted irreducible matrices and CG coefficients of point groups . . . . . . . . . . . . 67--80 Vladimír Luke\vs and Viliam Laurinc and Stanislav Biskupi\vc Perturbative calculation of the Hartree--Fock interaction energy using orthogonalized orbitals . . . . . . . . 81--88 A. J. C. Varandas and Z. R. Xu Vibrational spectrum of Li$_3$ first-excited electronic doublet state: Geometric-phase effects and statistical analysis . . . . . . . . . . . . . . . . 89--109 Mine Yurtsever and Belkis Ustamehmetoglu and A. Sezai Sarac and A. Mannschreck A quantum mechanical approach to electrochemical behavior of spirochromics . . . . . . . . . . . . . 111--117 Dongju Zhang and Yuxiang Bu and Chengbu Liu Theoretical study of the inner-sphere energy barrier of the transition-metal complex M(H$_2$O)$_6$$^{2+/3+}$ in electron-transfer process . . . . . . . 119--126 Thomas Bredow Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile$(110)$ . . . . . . 127--132 Ruben Pauncz Book Review . . . . . . . . . . . . . . 133--133
Anonymous Bernard Pullman and Alberte Pullman . . 135--135 Anonymous Introduction: In Memory of Bernard Pullman (1919--1996) . . . . . . . . . . 137--138 Anonymous Bibliography . . . . . . . . . . . . . . 139--139 Frank Terstegen and Emily A. Carter and Volker Buss Interconversion pathways of the protonated$\beta$-ionone Schiff base: An ab initio molecular dynamics study . . . 141--145 Karen E. S. Tang and Ken A. Dill How experiments see fluctuations of native proteins: Perspective from an exact model . . . . . . . . . . . . . . 147--164 Jeffrey Skolnick and Andrzej Kolinski and Debasisa Mohanty De novo predictions of the quaternary structure of leucine zippers and other coiled coils . . . . . . . . . . . . . . 165--176 Anna Jagielska and Robert Moszynski and Lucjan Piela A large structural polarization by intermolecular forces: Ab initio theoretical investigation of the H$_3$ N\dottedbondH$_2$CN and H$_3$N\dottedbondB(CN)$_3$ interactions 177--185 Roy J. Vaz and Michael Edwards and Jian Shen and Robert Pearlstein and Dorothea Kominos Use of electron densities in comparative molecular field analysis (CoMFA): O\bondH bond dissociation energies in phenols . . . . . . . . . . . . . . . . 187--195 Thomas B. Woolf and Alan Grossfield and John G. Pearson Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods . . . . . . . . . . . . . . . . 197--206 Akinori Kidera Smart Monte Carlo simulation of a globular protein . . . . . . . . . . . . 207--214 György G. Ferenczy and Gábor Náray-Szabó and Péter Várnai Quantum mechanical study of the hydride shift step in the xylose isomerase catalytic reaction with the fragment self-consistent field method . . . . . . 215--222 Uddhavesh B. Sonavane and Kailas D. Sonawane and Annie Morin and Henri Grosjean and Ravindra Tewari N($7$)-protonation induced conformational flipping in hypermodified nucleic acid bases $N^6$-(N-threonylcarbonyl)adenine and its $2$-methylthio- or N($6$)-methyl-derivatives . . . . . . . 223--229 Mireia Garcia-Viloca and Peter A. Kollman Molecular dynamics simulations can reproduce the subtle differences in NADP and NHDP binding to isocitrate dehydrogenase . . . . . . . . . . . . . 231--243 Dmytro M. Hovorun and Leonid Gorb and Jerzy Leszczynski From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree--Fock ab initio study of $2$-aminoimidazole . . . . . . 245--253 Jooyoung Lee and Harold A. Scheraga Conformational space annealing by parallel computations: Extensive conformational search of Met-enkephalin and of the $20$-residue membrane-bound portion of melittin . . . . . . . . . . 255--265 Jane S. Murray and Zenaida Peralta-Inga and Peter Politzer Conformational dependence of molecular surface electrostatic potentials . . . . 267--273 Baocheng Pan and Muttaiya Sundaralingam Mismatched base pairing in RNA crystal structures . . . . . . . . . . . . . . . 275--287 Sherif A. Kafafi and Morris Krauss Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods . . . . 289--299 R. L. Jernigan and M. C. Demirel and I. Bahar Relating structure to function through the dominant slow modes of motion of DNA topoisomerase II . . . . . . . . . . . . 301--312 David C. Kombo and G. Ravishanker and S. Rackovsky and David L. Beveridge Computational analysis of variants of the operator binding domain of the bacteriophage $\lambda$ repressor . . . 313--325 Anonymous List of participants . . . . . . . . . . 327--330 Thomas Simonson Erratum: Dielectric relaxation in proteins: Microscopic and macroscopic models . . . . . . . . . . . . . . . . . 331--331
N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . 333--333 Anonymous List of participants . . . . . . . . . . 335--359 B. Thorndyke and D. A. Micha and K. Runge Acceleration effects in slow ion-atom collisions from a first-principles dynamics . . . . . . . . . . . . . . . . 361--366 F. Hagelberg Electron nuclear dynamics studies of H$_3$ and H$_3^+$ . . . . . . . . . . . 367--383 Bidhan C. Saha and Anil Kumar Low-energy single-electron capture cross sections in C$^{6+}$/C$^{4+}$-Na(3$s$) and N$^{7+}$/N$^{5+}$-Na(3$s$) collisions: Molecular state approach . . 385--398 Joseph M. Paikeday Effective potential for $e$-argon and $e$-krypton scattering by DCS minimization at intermediate energies 399--407 Henrik Carlsen and Erik Sjöqvist and Osvaldo Goscinski Quantal trajectories for adiabatic and nonadiabatic regimes of vibronic systems 409--416 Mark J. Hagmann Single-photon and multiphoton processes causing resonance in the transmission of electrons by a single potential barrier in a radiation field . . . . . . . . . . 417--427 A. Salam and D. A. Micha Nonlinear optical response of metal surfaces with adsorbed molecules . . . . 429--439 Beno\^\it Champagne and Eric A. Perp\`ete Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains . . . . . . . . . . 441--447 Per-Erik Larsson and Lars M. Kristensen and Kurt V. Mikkelsen Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method . . . . . 449--456 Ying-Ting Lin and Shyi-Long Lee Structural effects on the low cubic hyperpolarizability of C$_{60}$: A scaling of conjugation in three-dimensional curvature of$\pi$-conjugation systems . . . . . . 457--463 R. Lemus and A. Frank General anharmonic local mode approach to molecular vibrations . . . . . . . . 465--481 K. Jankowski and K. Kowalski and I. Grabowski and H. J. Monkhorst Correspondence between physical states and solutions to the coupled-cluster equations . . . . . . . . . . . . . . . 483--496 Masanori Tachikawa and Kento Taneda and Kazuhide Mori Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree--Fock molecular orbital calculation . . . . . 497--510 Y. Ohta and H. Kizu and A. Yamada and T. Yoshimoto and K. Nishikawa One approach to adiabatic population transfer by Hückel molecular orbital theory . . . . . . . . . . . . . . . . . 511--522 David M. Leitner Influence of quantum energy flow and localization on molecular isomerization in gas and condensed phases . . . . . . 523--531 Alexei V. Sergeev and Sabre Kais Critical nuclear charges for $N$-electron atoms . . . . . . . . . . . 533--542 Sven Larsson and Agris Klimkäns Superconducting currents from molecular theory . . . . . . . . . . . . . . . . . 543--548 Hidemi Nagao and Masaki Mitani and Masamichi Nishino and Yasuteru Shigeta and Yasunori Yoshioka and Kizashi Yamaguchi Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity . . . . . . . . . . . 549--561 Cristian Cardenas-Lailhacar and Michael C. Zerner Generalized symmetry-adapted interpolation procedure for finding transition states in internal rotations 563--576 Ya-Wen Hsiao and Michael C. Zerner Calculating ESR \em G tensors of doublet radicals by the semiempirical INDO/S method . . . . . . . . . . . . . . . . . 577--584 Ricardo L. Longo Charge-dependent basis sets. I. First row elements . . . . . . . . . . . . . . 585--591 Frank E. Harris Computer generation of coupled-cluster equations . . . . . . . . . . . . . . . 593--597 Raffaele Resta Macroscopic polarization from electronic wave functions . . . . . . . . . . . . . 599--606 V. G. Zakrzewski and O. Dolgounitcheva and J. V. Ortiz Improved algorithms for renormalized electron propagator calculations . . . . 607--614 J. V. Ortiz Approximate Brueckner orbitals in electron propagator calculations . . . . 615--621 Lawrence T. Sein, Jr. and Yen Wei and Thanh Duong and Mark D. Kemmerer and Susan A. Jansen Anomalous failure of configuration interaction --- Singles (CIS) method in the computation of the electronic states of $N$,$N\prime$-bis(4$\prime$-aminophenyl)-$1,4$-quinonenediimine 623--629 Prasanta K. Mukherjee and M. Luisa Senent and Yves G. Smeyers Half-projected Hartree--Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide . . . . . . . . . . . . . . . . 631--636 Shinji Kiribayashi and Takao Kobayashi and Masayoshi Nakano and Kizashi Yamaguchi Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals . . . . 637--643 D. Yamaki and Y. Kitagawa and H. Nagao and M. Nakano and Y. Yoshioka and K. Yamaguchi Visualization of two-body electron densities and wave functions of magnetic molecules . . . . . . . . . . . . . . . 645--654 Burke Ritchie and Charles A. Weatherford Quantum classical correspondence in nonrelativistic electrodynamics . . . . 655--658 Albert Bakker and Kersti Hermansson and Jan Lindgren and Michael M. Probst and Philippe A. Bopp Interaction of Aluminum(III) with water. An ab initio study . . . . . . . . . . . 659--669 F. Bohr and E. Henon and I. García and M. Castro Theoretical study of the peroxy radicals RO$_2$ self-reaction: Structures and stabilization energies of the intermediate RO$_4$ R for various R . . 671--682 Roberto Bianco and James T. Hynes Theoretical studies of heterogeneous reaction mechanisms relevant for stratospheric ozone depletion . . . . . 683--692 M. Riad Manaa Photodissociation of NaK: Ab initio spin-orbit interactions of the Na (3$^2$S) K (4$^2$P$_J$) manifold . . . . 693--697 A. Cruz and G. Del Angel and E. Poulain and J. M. Martínez-Magadán and M. Castro Theoretical study for the Pt$_2$ Au- and PtAu$_2$-ethylene interaction . . . . . 699--707 Ferdinand C. Grozema and Robert W. J. Zijlstra and Marcel Swart and Piet Th. van Duijnen Iodine-benzene charge-transfer complex: Potential energy surface and transition probabilities studied at several levels of theory . . . . . . . . . . . . . . . 709--723 J. M. Martínez-Magadán and A. Cuán and M. Castro Theoretical study of the $n$-heptane-HZSM-$5$ ring structure model interaction . . . . . . . . . . . 725--740 Pavel Mach and Jan Urban and Jerzy Leszczynski Quantum chemical study of ground-state merocyanine $540$ model compounds . . . 741--750 Paul G. Seybold and Lemont B. Kier and Chao-Kun Cheng Aurora borealis: Stochastic cellular automata simulations of the excited-state dynamics of oxygen atoms 751--756 Toshihisa Suzumura and Takahito Nakajima and Kimihiko Hirao Ground-state properties of MH, MCl, and M$_2$ (M = Cu, Ag, and Au) calculated by a scalar relativistic density functional theory . . . . . . . . . . . . . . . . . 757--766 B. Mennucci and R. Cammi and J. Tomasi Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model 767--781 Jacopo Tomasi and Roberto Cammi and Benedetta Mennucci Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM) . . . . . . . . . 783--803 Christoph Ebner and Roland Sansone and Sunantha Hengrasmee and Michael Probst Molecular dynamics study of an aqueous potassium nitrate solution . . . . . . . 805--814 John D. Head and Yu Shi Characterization of Fermi resonances in adsorbate vibrational spectra using cluster calculations: Methoxy adsorption on Al(111) and Cu(111) . . . . . . . . . 815--820 Rama K. Mishra and Shyi-Long Lee Conversion of edge-to-loop and loop-to-edge technique used to study [$\pi^2$ +$\pi^2$] and [$\pi^2$ +$\pi^4$] chemical reactions . . . . . . 821--827 N. H. March and D. J. Klein and A. K. Ray and X. Wu Si$_n$ clusters: Surface energy considerations for large $n$ and all-electron Hartree--Fock calculations for $n = 45$ . . . . . . . . . . . . . . 829--838 Jan Cz. Dobrowolski and Aleksander P. Mazurek On the C$_{60}$ carbyne links (from 2$_1^2$ to 6$_3^2$) . . . . . . . . . . 839--846 G. Andrés Cisneros and Miguel Castro and Dennis R. Salahub DFT study of the structural and electronic properties of small Ni$_n$ $(n = 2\mbox{--}4)$ clusters . . . . . . 847--861 Alexei Matveev and Markus Staufer and Markus Mayer and Notker Rösch Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals . . . . . 863--873 Y. Shigeta and H. Nagao and K. Nishikawa and K. Yamaguchi Density functional theory without the Born--Oppenheimer approximation. II. Green function techniques . . . . . . . 875--883 Claudine Gutle and Andreas Savin and Joseph B. Krieger and Jiqiang Chen Correlation energy contributions from low-lying states to density functionals based on an electron gas with a gap . . 885--888 Stefan Kurth and John P. Perdew and Peter Blaha Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs . . . . . . . . . . 889--909 J. C. Boettger and M. D. Jones and R. C. Albers Structural properties of crystalline uranium from linear combination of Gaussian-type orbitals calculations . . 911--915 Vlad Liubich and David Fuks and Simon Dorfman Interstitial boron in tungsten: Electronic structure, ordering tendencies, and total energy calculations . . . . . . . . . . . . . . 917--926 Simon Dorfman and Vlad Liubich and David Fuks Ab initio study of energy parameters in DO$_3$ phase of Fe-Al alloy . . . . . . 927--941 L. E. Porter Modified Bethe--Bloch stopping power parameters for kapton . . . . . . . . . 943--950 A. D. Bandrauk and S. Chelkowski and P. B. Corkum Measuring nuclear wave functions by laser Coulomb explosion imaging . . . . 951--959 Yoshinori Manmoto and Minaru Tei and Junichi Nogami and Masakuni Furuyama Determination of off-center displacements in NaBr:F$^-$ by nuclear magnetic double resonance . . . . . . . 961--965
N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . 967--967 Anonymous List of participants . . . . . . . . . . 969--993 Apurba K. Bhattacharjee Ab initio quantum chemical analysis of stereoelectronic properties may explain in vitro antileishmanial activity of some macrocyclic bisbenzylisoquinoline alkaloids . . . . . . . . . . . . . . . 995--1002 Michael Ramek and Sanja Tomi\'c Quantum chemical conformational analysis of the auxin phytohormone $4$-methyl-$3$-indole acetic acid . . . 1003--1008 Ferdinand C. Grozema and Yuri A. Berlin and Laurens D. A. Siebbeles Sequence-dependent charge transfer in donor-DNA-acceptor systems: A theoretical study . . . . . . . . . . . 1009--1016 Milan Randi\'c and Goran Krilov On a characterization of the folding of proteins . . . . . . . . . . . . . . . . 1017--1026 Paul W. Chun Uncovering the innate thermodynamic quantities in protein unfolding . . . . 1027--1042 James W. King and Stephen P. Molnar Surface area minimization in small peptide folding . . . . . . . . . . . . 1043--1047
E. Romera and J. S. Dehesa and T. Koga Erratum: Analytical Schwartz density applied to heavy two-electron ions . . . 322--322
J. J. Kaufman and H. E. Popkie Test of Charge-Conserving Integral Approximations For A Variable Retention of Diatomic Differential Overlap (VRDO) Procedure For Semi-Ab Initio Molecular Orbital Calculations on Large Molecules 279--288
P. O. Löwdin Editorial . . . . . . . . . . . . . . . v N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . vii G. Georges and D. P. Vercauteren and D. J. Vanderveken and R. Horion and G. Evrard and J. G. Fripiat and J.-M. André and F. Durant Structural and Electronic Analysis of Peripheral Benzodiazepine Ligands: Description of the Pharmacophoric Elements for Their Receptors . . . . . . 1 J. W. King and R. J. Kassell and B. B. King The Integrated Molecular Transform as a Correlation Parameter . . . . . . . . . 27 R. L. Longo and L. C. G. Freitas Adenine-Thymine Proton Relay: Electric Field and Environmental Effects on Point Mutation DNA . . . . . . . . . . . . . . 35 M. Ramek Intramolecular Hydrogen Bonding in Neutral Glycine, beta-Alanine, gamma-Aminobutyric Acid, and delta-Aminopentane Acid . . . . . . . . 45 S. H. Northrup and R. G. Herbert Brownian Simulation of Protein Association and Reaction . . . . . . . . 55 S. Y. Ren and J. D. Dow Change of the Frontier Electronic Orbitals due to Substitutional Impurities in Large Chemical or Biological Molecules . . . . . . . . . . 73 B. Pullman 30 Years of Sanibel Symposia: Structure and Activity of Biomolecules . . . . . . 81 T. Sakuma and T. Takada and H. Kashiwagi and H. Nakamura Ab Initio MO Calculations of the Chlorophyll Dimer in the Photosynthetic Reaction Center . . . . . . . . . . . . 93 J. Shelley and K. Watanabe and M. L. Klein Simulation of a Sodium Dodecylsulfate Micelle in Aqueous Solution . . . . . . 103 P. H. Reggio and V. Frecer and A. P. Mazurek A Molecular Reactivity Template for Cannabinoid Analgesic Activity . . . . . 119 T. G. White and G. R. Pack Molecular Mechanics Calculations of the Noncovalent Interaction of Aflatoxin Bsub 1 and Its Ultimate Carcinogen with Various DNA Sequences . . . . . . . . . 133 C.-H. Luan and N. R. Krishna and D. W. Urry Cyclododecapeptide Analog of the Polyhexapeptide of Elastin: 2-D NMR and Molecular Dynamics Studies . . . . . . . 145 J. R. Collins and G. H. Loew Effect of Fluorination of Camphor on Its Binding Orientation in P450sub cam . . . 161 D. L. Camper and G. H. Loew and J. R. Collins Steric and Electronic Criteria for Teratogenicity of Short Chain Aliphatic Acids . . . . . . . . . . . . . . . . . 173 S. Larsson and B. Kallbring Charge Separation in 9,9'-Dianthryl and a Special Pair Treated by a Semi-Empirical Reaction Field Method . . 189
N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . vii William N. Lipscomb Molecular Structure and Function . . . . 1 J. Leszczynski Structure and Properties of Uracil and Its Sulfur Analogs: A Systematic Study of Basis Set Effects in Ab Initio SCF Calculations . . . . . . . . . . . . . . 9 K. Szalewicz and B. Jeziorski and S. Rybak Perturbation Theory Calculations of Intermolecular Interaction Energies . . 23 S. Scheiner and W. O. Yu Effect of Proton Transfer on Neighboring Hydrogen-Bond Strength . . . . . . . . . 37 J. P. Dijkman and P. Th. Van Duijnen Papain in Aqueous Solution and the Role of Asp-158 in the Mechanism: An Ab Initio SCF + DRF + BEM Study . . . . . . 49 W. A. Sokalski and J. Lai and N. Luo and S. Sun and M. Shibata and R. Ornstein and R. Rein Ab Initio Study of the Electrostatic Multiple Nature of Torsional Potentials in CHsub 3 SSCHsub 3, CHsub 3 SSH, and HOOH . . . . . . . . . . . . . . . . . . 61 J. Tomasi Description and Interpretation of Molecular Phenomena in Solution, Using Effective Hamiltonian Operators Related to Continuous Solvent Distributions . . 73 J. S. Murray and T. Brinck and P. Politzer Surface Local Ionization Energies and Electrostatic Potentials of the Conjugate Bases of a Series of Cyclic Hydrocarbons in Relation to Their Aqueous Acidities . . . . . . . . . . . 91 S. Larsson and M. Braga and A. Broo and B. Kallebring Electronic Factor in Biological Electron Transfer Systems Role of Aromatic Side Groups . . . . . . . . . . . . . . . . . 99 H. Broch and R. Viani and D. Vasilescu Quantum Molecular Study of the Alkylating Agent Mechlorethamine . . . . 119 H. O. Villar and G. H. Loew Properties of Selective Type I Benzodiazepine Receptor Ligands . . . . 131 A. J. Wilkinson and R. H. Davies Vibrational Modes in the Agonist and Antagonist Action of Ligands on the betasub 1-Adrenoceptor and Some Receptor Site Geometry . . . . . . . . . . . . . 151 G. H. Loew and H. O. Villar and C. Cometta and J. J. Perez Conformational and Electronic Properties of Met-Enkephalin . . . . . . . . . . . 165 C. H. Luan and D. K. Chang and T. M. Parker and N. Rama Krishna and D. W. Urry beta-Spiral Conformations of the Elastomeric Polytetrapeptides, (VPGG)$_n$ and (IPGG)$_n$, by 2D NMR and Molecular Mechanics Studies . . . . . . 183 K. Balendiran and M. Sundaralingam Structure of the B-DNA Dodecamer with the Reversed Central Sequence d(CGCGTTAACGCG) and Its Netropsin Complex . . . . . . . . . . . . . . . . 199 X. Hui and N. Gresh and B. Pullman Effect of Side Chains on the Groove-Binding Specificity of Anthraquinone Intercalators . . . . . . 205 J. Luo and M. H. Sarma and G. Gupta and R. H. Sarma DNA Bending Studied by MD and 2D NMR NOESY Simulations: Role of the Junction Sequence between the A/T Tracts . . . . 213 C. Thomson and M. Cory and M. Zerner Theoretical Studies of Some New Anti-Malarial Drugs . . . . . . . . . . 231 H. Konschin and M. Ekholm Molecular Modeling of Pilocarpine Prodrugs: A Theoretical Investigation of Pilocarpic Acid Esters . . . . . . . . . 247 I. Rozas and G. A. Arteca and P. G. Mezey On the Inhibition of Alcohol Dehydrogenase: Shape Group Analysis of Molecular Electrostatic Potential on van der Waals Surfaces for Some Pyrazole Derivatives . . . . . . . . . . . . . . 269 J. W. King and R. J. Kassel Dimensional Response of the Integrated Molecular Transform . . . . . . . . . . 289 N. G. J. Richards and P. B. Williams and M. S. Tute Empirical Methods for Computing Molecular Partition Coefficients. I. Upon the Need to Model the Specific Hydration of Polar Groups in Fragment-Based Approaches . . . . . . . 299 J. Wang and A. Pullman A Program for Flexible Lattice Enegy Minimization (FLATER) and Its Application to the Study of the Protein-Lipid Copacking . . . . . . . . 317
Anonymous List of Participants . . . . . . . . . . ix P.-O. Löwdin Editorial . . . . . . . . . . . . . . . v N. Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . vii L. Wong and G. R. Pack Molecular Orbital Studies of the Hydrolysis Reactions of Benzo[a]pyrene Diol Epoxides . . . . . . . . . . . . . 1 M. Ramek and V. K. W. Cheng On the Role of Polarization Functions in SCF Calculations of Glycine and Related Systems with Intramolecular Hydrogen Bonding . . . . . . . . . . . . . . . . 15 M. Yu and Q. Jiang and P. R. LeBreton Configuration Interaction Effects on He(I) Photoelectron Spectra of Nucleotide Bases: Evidence for Valence Electron Hole-Mixing in 1,9-Dimethylguanine . . . . . . . . . . 27 J. Leszczynski Are the Amino Groups in the Nucleic Acid Bases Coplanar with the Molecular Rings? Ab Initio HF\slash 6-31Gsup * and MP2\slash 6-21Gsup * Studies . . . . . . 43 T. Brinck and J. S. Murray and P. Politzer Surface Electrostatic Potentials of Halogenated Methanes as Indicators of Directional Intermolecular Interactions 57 N. G. J. Richards and M. Cory Computational Methods in the Design of Photocaged Compounds I. Spectroscopic Calculations upon Substituted Isochromenes . . . . . . . . . . . . . . 65 E. Pop and M.-J. Huang and M. E. Brewster and N. Bodor A Theoretical Study of the Hydrolysis of Some Sterically Hindered Phenolic Esters 77 J. R. Collins and G. H. Loew Comparison of Computational Models for Simulating Heme Proteins: A Study of Cytochrome C Peroxidase . . . . . . . . 87 X. Duan and S. Scheiner Modeling of Coupled Proton Transfers by Analytic Functions . . . . . . . . . . . 109 M. Conrad Quantum Molecular Computing: The Self-Assembly Model . . . . . . . . . . 125 D. M. York and T. Darden and D. Deerfield and L. G. Pedersen The Interaction of Na(I), Ca(II), and Mg(II) Metal Ions with Duplex DNA: A Theoretical Modeling Study . . . . . . . 145 R. Palma Energy Transfer Along alpha-Helical Proteins . . . . . . . . . . . . . . . . 167 J. W. King and R. J. Kassel Molecular Transform Quantization of Enzyme Surface Probes . . . . . . . . . 179 V. E. Khutorsky Structure-Activity Relationships of Ion Transport Compounds . . . . . . . . . . 187 D. Timms and A. J. Wilkinson and D. R. Kelly and K. J. Broadley and R. H. Davies Interactions of Tyrsup 377 in a Ligand-Activation Model of Signal Transmission through betasub 1-Adrenoceptor alpha-Helices . . . . . . 197 I. Lukovits Correlation Between Components of the Weiner Index and Partition Coefficients of Hydrocarbons . . . . . . . . . . . . 217 J. Delphino da Motta Neto and M. C. Zerner and R. Bicca de Alencastro A Possible Mechanism of Molecular Recognition for the Reverse Transcriptase of HIV-1 . . . . . . . . . 225 S. G. Jacchieri An Examination of the Basic Hypothesis of Zimm--Bragg Theory Based on Energy Distributions of Peptide Chains . . . . 255
N. Y. Öhrn Introduction . . . . . . . . . . . . . . v W. H. Koppenol and L. Klasinc Ab Initio Calculations on ONOOH and ONOO$^-$ . . . . . . . . . . . . . . . . 1 M. E. Brewster and M.-J. Huang and E. Pop and N. Bodor Hydroxyl Stretching in Substituted Phenols: An AM1 Study . . . . . . . . . 7 E. Pop and M. E. Brewster and N. Bodor and M.-J Huang A Theoretical Study of the Dithionite Reduction of Pyridinium Salts . . . . . 17 E. Jakobsson Hierarchies of Simulation Methods in Understanding Biomolecular Function . . 25 F. K. Brown and J. M. Veal A Quantum Mechanical Investigation of the Annealing Energy for Phosphodiester, Formacetal, and Thioformacetal Backbones 37 H. Broch and M. Msellem and R. Viani and D. Vasilescu Electrostatic Properties of Glutathione: A Quantum Molecular Study . . . . . . . 49 S. Larsson and M. Braga Pathways and Mobile pi Electrons in Biological Electron Transfer . . . . . . 65 X. Duan and S. Scheiner and R. Wang Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen Bonds . . . 77 C. Cometta-Morini and C. Scharnagl and S. F. Fischer Proton Transfer to Ubiquinone Q$_{B}$ in the Photosynthetic Reaction Center of Rps. viridis: The Role of Electrostatic Interactions . . . . . . . . . . . . . . 89 J. D. Da Motta Neto and R. Bicca de Alencastro On the Spectral Properties of Tryptamine Derivatives . . . . . . . . . . . . . . 107 R. Palma Temperature-Induced Changes in Protein Heat Capacity . . . . . . . . . . . . . 117 H. S. Kim and P. R. LeBreton Polarization Effects on the Reversible and Covalent DNA Binding of Bay- and $K$-Region Metabolites of Benzo[a]pyrene and Benz[a]anthracene . . . . . . . . . 127 J. W. King The Inverse Molecular Transform Index: A Descriptor for Molecular Similarity Analysis . . . . . . . . . . . . . . . . 139 J. J. Perez and H. O. Villar and E. Uyeno and L. Toll and C. Olsen Molecular Determinants of Recognition and Activation at the mu-Opioid Receptor by Met-enkephalin-Like Peptides . . . . 147 Y.-T. Chang and G. H. Loew and A. E. Rettie and T. A. Baillie and P. R. Sheffels Binding of Flexible Ligands to Proteins: Valproic Acid and Its Interaction with Cytochrome P450cam . . . . . . . . . . . 161 X. Duan and S. Scheiner Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifuricated Hydrogen Bonds . . . . . 181 L. Klasinc and L. J. Pasa-Tolic and H. Spiegl and J. V. Knop and S. P. McGlynn Long-Range Interactions of Substituents in Steroidal Molecules . . . . . . . . . 191 C. Scharnagl and C. Cometta-Morini and S. F. Fischer Reversible Photochemistry in the alpha-Subunit of Phycoerythrocyanin: Characterization of Chromophore and Protein by Electrostatic Calculations 199 G. R. Pack and G. Lamm Counterion Condensation Theory Revisited: Limits on Its Applicability 213
D. W. Urry Postulates for Protein (Hydrophobic) Folding and Function . . . . . . . . . . 3 J. Wang and A. Laaksonen and R. J. Boyd and R. Li Ab Initio and Molecular Dynamics Study of Dibenzotricyclic Calcium Antagonists: A Rigid Model Approach . . . . . . . . . 17 C. Scharnagl and J. Hettenkofer and S. F. Fischer Proton Release Pathway in Bacteriorhodopsin: Molecular Dynamics and Electrostatic Calculations . . . . . 33 C. Culot and F. Durant and D. H. Mosley and J.-M. André Conformational Analyses of the Polymorphism of Triglycerides . . . . . 57 M. Ramek Ab Initio SCF Investigation of the Intramolecular Hydrogen Bonding in -Aminohexanoic Acid . . . . . . . . . . 79 T. N. Lively and M. W. Jurema and G. C. Shields Hydrogen Bonding of Nucleotide Base Pairs: Application of the PM3 Method . . 95 J. R. Grigera and T. S. Grigera and E. I. Howard and A. Podjarny Molecular Dynamics Simulation of Crystal Water with X-Ray Constraints . . . . . . 109 G. Bernardinelli and C. W. Jefford and D. Maric and C. Thomson Computational Studies of the Structures and Properties of Potential Antimalarial Compounds Based on the 1,2,4-Trioxane Ring Structure. I. Artemisinin-like Molecules . . . . . . . . . . . . . . . 117 A. J. Wilkinson and D. Timms and R. H. Davies and K. J. Broadley Distortion and Energetics in the Agonist Conformation of Bound Phenoxypropanolamine Agents in the 1-Adrenoceptor . . . . . . . . . . . . . 133 E. Pop and M.-J. Huang and M. E. Brewster and N. Bodor Stability of the 1,3-Substituted 1,4-Dihydropyridines: Substituent Effects on the Acid Catalyzed Hydration and Oxidation Reactions . . . . . . . . 173 M.-J. Huang and N. S. Bodor Quantitative Structure-Inhibitory Activity Relationships of Substituted Phenols on \em Bacillus Subtilis Spore Germination . . . . . . . . . . . . . . 181 Y. V. Rubin and Y. P. Blagoy and V. A. Bokovoy and V. S. Leontiev The Investigation of Structural Transitions and Energy Transfer in DNA Solution in Range 4.2-273 K Using 6-Thioguanine . . . . . . . . . . . . . 187 D. E. Watt and A. S. Alkharam Charged Particle Track Structure Parameters for Application in Radiation Biology and Radiation Chemistry . . . . 195 J. W. King Correlation of the Partition Coefficient with the Molecular Transform Index in Series of Organophosphorus Compounds . . 209 M. Randi\'c Curve-Fitting Paradox . . . . . . . . . 215 G. Naray-Szabo and G. Toth and G. G. Ferenczy and G. Csonka The Neglect of Diatomic Differential Overlap (NDDO) Fragment Self-Consistent Field Method for the Treatment of Very Large Covalent Systems . . . . . . . . . 227
Y. Öhrn and J. R. Sabin and M. C. Zerner Introduction . . . . . . . . . . . . . . 1 G. R. Pack and L. Wong and G. Lamm Theoretical Predictions of the Functional Interactions of DNA and Mutagenic Aziridines . . . . . . . . . . 29 L. Bruno-Blanch and G. L. Estiu Quantum Chemistry in QSAR: Anticonvulsivant Activity of VPA Derivatives . . . . . . . . . . . . . . 39 H. A. Brummel and G. C. Shields Semiempirical Study of the Bergman Reaction: Towards a Computationally Efficient and Accurate Method for Modeling the Enediyne Anticancer Antibiotics . . . . . . . . . . . . . . 51 M. Randi\'c On Characterization of the Conformations of Nine-Membered Rings . . . . . . . . . 61 M. Ramek and S. Tomic and B. Kojic-Prodic Systematic Ab Initio SCF Conformational Analysis of Indol-3-(??)ylacetic Acid Phytohormone (Auxin): Comparison with Experiment and Molecular Mechanics Calculations . . . . . . . . . . . . . . 75 E. C. Sherer and G. M. Turner and G. C. Shields Investigation of the Potential Energy Surface for the First Step in the Alkaline Hydrolysis of Methyl Acetate 83 J.-M. Mouesca and L. Noodleman and D. A. Case Density-Functional Calculations of Spin Coupling in (Fe$_4$S$_4$)$^{3+}$ Clusters . . . . . . . . . . . . . . . . 95 G. M. Turner and E. C. Sherer and G. C. Shields A Computationally Efficient Procedure for Modeling the First Step in the Alkaline Hydrolysis of Esters . . . . . 103 A. Holmen and A. Broo A Theoretical Investigation of the Solution N(7)H<->N(9)H Tautomerism of Adenine . . . . . . . . . . . . . . . . 113 R. B. de Alencastro and J. D. da Motta Neto Theoretical Studies on Nonsteroidal Antiinflammatory Drugs Benoxaprofen, Chlorpromazine, and Piroxicam . . . . . 123 E. Pop and M.-J. Huang and M. Bodor and M. E. Brewster Hydrolytic Stability of Allylic and Phenolic Esters of Some Synthetic Cannabinoids: A Theoretical (AM1) Study 137 E. B. Starikov Three-Dimensional Crystal Orbital Calculations on Mononucleotide Crystallohydrates. II. Diprotonated Mononucleotides . . . . . . . . . . . . 145 K. K. Stavrev and M. C. Zerner Absorption and Ionization Spectra of Model Rubredoxins . . . . . . . . . . . 155 M. E. Brewster and M.-J. Huang and C. Browne and M. Bodor and E. Pop and A. T. Balaban Relative Reactivity of 1,4- and 1,6-Dihydronicotinic Acid Derivatives to Radically Mediated Oxidation --- A Theoretical and Experimental Evaluation 161 M.-J. Huang and D. Doerge and M. Bodor and E. Pop and M. E. Brewster Nitrogen Radical Cations as Intermediates in Enzymatically Mediated Oxidative Deaminations-Application of Molecular Parametric Models . . . . . . 171 M. G. Albuquerque and C. R. Rodrigues and R. B. de Alencastro and E. J. Barreiro Design of New Potential 5-Lipoxygenase Inhibitors, Dual Thromboxane Synthase Inhibitors, and Thromboxane A2 Receptor Antagonists by AM1 . . . . . . . . . . . 181 L. von Szentpaly and I. L. Shamovsky Modeling Intercalated PAH Metabolites: Explanation for the Bay Region Methyl Effect . . . . . . . . . . . . . . . . . 191 S. P. Molnar and J. W. King Structure-pKa Correlation via the Integrated Molecular Transform . . . . . 201 J. Florian and J. Leszcynski What Changes Occur in Vibrational Spectra of Guanine and Cytosine When They Form the Watson--Crick Base Pair? A Quantum Chemical SCRF HF/6-31 G* Study 207
Anonymous Diskette Submission Instructions . . . . vii Anonymous Published Symposia . . . . . . . . . . . i M. Ramek and S. Tomic and B. Kojic-Prodic Comparative Ab Initio SCF Conformational Study of 4-Chloro-indole-3-acetic Acid and Indole-3-acetic Acid Phytohormones (Auxins) . . . . . . . . . . . . . . . . 3 M. S. Kim and Q. Jiang and P. R. LeBreton UV Photoelectron and Ab Initio Quantum Mechanical Characterization of Nucleotides: The Valence Electronic Structure of Anionic 2'-Deoxyadenosine-5'-phosphate . . . . . 11 H. Broch and A. Hamza and D. Vasilescu Ab Initio Modeling of the Interaction Between Guanine-Cytosine Base Pair and Mustard Alkylating Agents . . . . . . . 21 U. Maran and M. Karelson and A. R. Katritzky A Comparative AM1 and Ab Initio Study of the Intramolecular Proton Transfer in Tautomeric Organic Compounds . . . . . . 41 M. E. Brewster and E. Pop and M.-J. Huang and M. Bodor AM1-Based Model System for Estimation of Brain/Blood Concentration Ratios . . . . 51 S. Priyadarshy and D. N. Beratan and S. M. Risser DNA Double-Helix-Mediated Long-Range Electron Transfer . . . . . . . . . . . 65 C. K. Bagdassarian and B. B. Braunheim and V. L. Schramm and S. D. Schwartz Quantitative Measures of Molecular Similarity: Methods to Analyze Transition-State Analogs for Enzymatic Reactions . . . . . . . . . . . . . . . 73 V. L. Schramm and B. A. Horenstein and C. K. Bagdassarian and S. D. Schwartz and P. J. Berti and K. A. Rising and J. Scheuring and P. C. Kline and D. W. Parkin and D. J. Merkler Enzymatic Transition States and Inhibitor Design from Principles of Classical and Quantum Chemistry . . . . 81 S. G. Jacchieri and M. Gomes and A. C. M. Camargo and L. Juliano Cross Examination of the Conformational Spaces of a Set of Peptide Chains: Study