=

INTERNATIONAL

153
JOURNAL

Almlof, J.: See Grelland, H. S.

OF QUANTUM

Author Index to Volume XXI

Abdul-Ahad, P. G. and Webb, G. A.: Interpretation of the

Antitumor Activity of Some Diacridines, 945
— and —: Quantitative Structure Activity Relationships
for Some Antitumor Platinum(I1) Comnlexes. 1105
Adams, B. G., Cizek, J., and Paldus, J.: Representation
Theory of so (4,2) for the Perturbation Treatment Hy-
drogenic-Type Hamiltonians by Algebraic Method,

Au, C. K.: Perturbation Theory via the Ricatti Equation,

179
Avery, J., @rmen, P.-J., and Chatterjee, I.: Transferable
Integrals in a Deformation Density Approach to Crystal
Calculations. I. Crystal Harmonics and Their Properties,
515
Avron, J. E.: Bender-Wu Formulas and Classical Trajec-
tories: Higher Dimensions and Degeneracies, 119

Bacié, Z., and Simons, J.: Complex Coordinate Rotation

Calculation of Branching Ratios, 727
Balasubramanian, K.: Symmetry Groups of Chemical
Graphs, 411
—: Spectra of Chemical Trees, 581
Banerjee, M. and Bhattacharyya, S. P.: Scaled One-Elec-
tron Hamiltonian Model for open-Shell LCAO-MO-SCF
Calculations: Comparison with the Restructed Open-
Shell Method of Roothaan, 905
Bender, C. M.: Perturbation Theory in Large Order for
Some Elementary Systems, 93
Bhattacharjee, S.: See De, B. R.
Bhattacharyya, K.: Feenberg Scaling and Higher-Order
Invariants in Rayleigh-Schrédinger Perturbation
Theory, 857
Bhattacharyya, S. P.: Semiempirical Molecular Orbital
Calculations on Octahedral Aquo Complexes of Tran-
sition Metal lons: ¢-Donor Ability of Water, 851
—-: See Banerjee, M.
Birner, P. and Hofmann, H.-J.: Critical Examination of
Approximate LCAO MO Methods. I. Reasons for the
Failure of the CNDO and INDO Methods in Theoretical
Conformational Analysis of Conjugated Compounds,
833
CHEMISTRY, VOL. XXI, 1127-1129 (1982)

the Context of Atomic and Molecular Physics—Inter-

disciplinary Aspects, 27
Colditz, R.: See Gustav, K.
Combs, L. L.: See Brandas, E. J.
—: See Dunne, L. J.
Corréa De Mello, P., Hehenberger, M., and Zerner, M. C.:
Converging SCF Calculations on Excited States, 251
Correia, N. S.: See Brindas, E. J.
Csavinszky, P.: Theory of the Electron Distribution in
Compressed Atoms at High Temperature, 899
Csizmadia, 1. G.: See Daudel, R.
—: See Poirier, R. A.

Damburg, R. and Propin, R.: Double Wells, 191

Das, M. P.: Calculation of Relaxed Orbital Binding Ener-
gies in Atoms: Zinc and Cadmium, 845
Daudel, R.: See Poirier, R. A.
—, Poirier, R. A., and Csizmadia, I. G.: Uniform Quality
Gaussian Basis Sets for Molecular Calculations. V.
Property Optimization: A Study on H2O,-699
Day, R. S. and Ladik, J.: Cluster CPA Calculations for In-
finite and Half-Infinite Chains and Applications to
Coupled Polymer Chains, 917
De, B. R., Bhattacharjee, S., and Sennigrahi, A. B.:
CNDO/2 and INDO Studies of Structure and Relative
Stability of a Series of HAB-HBA Systems of Mixed
First- and Second-Row Composition, 665
Del Re, G.: See Mezey, P. G.
Dunne, L. J., and Combs, L.: Towards a Molecular Theory
of Phase Transitions in Fatty Acid Monolayers, 239

Easa, S. |. and Yousif, F. N.: Long-Range Interaction

Coefficients between H, He*, He, and Li*, 1117
El-Basil, S.: Novel Graph-Theoretical Approach to Esti-
mating the Relative Importance of Individual Kekulé
Valence Structures. I. Simple Catacondensed Systems,
771
El-Basil, S.: Novel Graph-Theoretical Approach to Esti-
mating the Relative Importance of Individual Kekulé
Valence Structures. II. Benzenoid Systems Having Four
to Seven Fused Benzene Rings: “Pseudodegenerate™
States, 779
Biskupi¢, S. and Kvasni¢ka, V.: Construction of an Effective El-Basil, S.: Novel Graph-Theoretical Approach to Esti-
Hamiltonian for Open-Shell Molecular Systems, 633 mating the Relative Importance of Individual Kekulé
Black, R. J. and Stedman, G. E.: Diagram Approach to Valence Structures. III. Nonalternate and Nonbenzenoid
Group Algebraic Methods, 823 Hydrocarbons, 793
Brindas, E. J., Combs, L. L., and Correia, N. S.: Size Essén, H.: Periodic Table of the Elements and the
Consistency Corrections for Configurations Interaction Thomas-Fermi Atom, 717
Calculations, 259
Fedyanin, V. K. and Yakushevich, L. V.: Particlelike Ex-
Calais, J.-L.: Is Quantum Chemistry Concerned with citations in the Polypeptide Chain Model, 1019
Materials Science?, 231 Fernandez, F. M. and Castro, E. A.: Trivial Off-Diagonal
—: See Léwdin, P.-O. Hellmann-Feynman Formulas, 671
Castro, E. A.: See Fernandez, F. M. — and —: Hypervirial Extension for EnergiesofParame-
Chatterjee, I.: See Avery, J. ter-Dependent Systems, 673
Cheney, B. V.: Structural Factors Affecting Aryl Hydro- — and —: Virial Theorem and Boundary Conditions for
carbon Hydroxylase Induction by Dibenzo-p-dioxins and Approximate Wave Functions, 741
Dibenzofurans, 445 — and —: Hypervirial Analysis of Enclosed Quantum
Ciszek, J.: See Adams, B. G. Mechanical Systems. IV. Further Comments, 875
—: See Pellegatti, A. — and —: Some Comments about Tensor Virial Theorem
— and Vrscay, E. R.: Large Order Perturbation Theory in and Linear Transformations, 1097

© 1982 John Wiley & Sons, Inc. 1127

1128 AUTHOR INDEX

Gallup, G. A.: Transformation of Spin Projected Slater (Letter to the Editor), 511
Determinants under Orbital Permutation, 1057 Linder, B.: See Malinowski, P.
Graffi, S.: Meaning of the Perturbation Theory for a Class Lochmann, R. and Weller, Th.: Calculation of Periodic
of Multiple-Well Anharmonic Oscillators, 195 Molecular Systems with Perturbed Periodicity within the
Goscinski, O.: Some Properties of Reduced Density Ma- PCILO Framework. I. Method, 711
trices, Correlated and Uncorrelated, for Pure and Mixed Léwdin, P.-O.: Partitioning Technique, Perturbation
States, 269 Theory, and Rational Approximations, 69
—: See Léwdin, P.-O. —: On the Axioms of Quantum Theory Formulated as a
—: See Weiner, B. Trace Algebra, 275
Grelland, H. S. and Almléf, J.: Reduced Local Energy as —, Calais, J.-L., and Goscinski, O.: Preface (Proceedings
a Criterion for the Accuracy of Approximate Hartree- of the Tarfala Workshop), 215
Fock Wave Functions Application to HyO and CH,, —, Calais, J.-L., and Goscinski, O.: Editorial: Density
885 Functional Theory, 357
Groenendael, A. V.: See Smet, F. —, and Ohrn, Y.: Introduction (Proceedings of the Inter-
Gustav, K. and Colditz, R.: Potential Adaption: Use of national Workshop on Perturbation Theory at Large
Polynomials as Anharmonic Oscillator Potentials, Order), |
1091 Ludefia, E. B. and Mujica, V.: Virial Fragments and the
Hohenberg-Kohn Functional, 927
Hamano, H.: Variational Solutions of a First-Order Per- Lunell, Ss:By Arthur W. Adamson (Book Review), 941
turbation Equation, 611
Harrell, E. M., Il: Estimating Tunneling Phenomena, Malinowski, P., Tanner, A. C., Lee, K. F., and Linder, B.:
199 Calculation in k Space of Integrals Arising in the Theory
Hashimoto, K.: Charge and Spin Correlation Structures of van der Waals Force, 753
of Conjugated x Systems: Analysis of Full C1 Wave Malykhanov, Yu. B.: Variational-Perturbation Theory in
Functions of the PPP Hamiltonian, 861 the LCAO-MO Method for Closed-Shell Molecules,
Hayns, M. R.: Relevance of the Techniques of Quantum 399
Chemistry in Materials Science and Related Areas, Mezey, P. G.: See Poirier, R. A.
217 —, Del Re, G., Otto, P., Suhai, S., and Ladik, J.: Charge
Hehenberger, M.: See Corréa De Mello, P. Transfer and Induced Polarization in Model Peptide-lon
Helgaker, T. U.: Simple Derivation ofthePotential Energy Complexes, 677
Gradient for an ArbitraryE ic WaveF Moskowitz, J. W.: See Snyder, L. C.
(Letter to the Editor), 939 Mujica, V.: See Ludejia, E. B.
Hofmann, H.-J.: See Birner, P. Miller, J.: Configuration Interaction Calculations of the
Hunter, G., and Tai, C. C.: Variational Marginal Ampli- Valence and the Inner Valence Levels of the CS Mole-
tudes, 1041 cule, 465

lijima, T.: See Sasaki, Y. Ohrn, Y.: See Léwdin, P. O.

Oriade, J.: Electronic Structure of Beryllium, 359
Jolly, P., Sane, K. V., Saxena, R. P., and Srivastava, P. K.: Qrmen, P. J.: See Avery, J.
Some Remarks on the Use of Rational Functions as Otto, P.: See Mezey, P. G.
Variational Functions, 1051
Jones, H. W.: Evaluation of Two-Center Overlap and Paldus, J.: See Adams, B. G.
Coulomb Integrals Derived from Slater-Type Orbitals, —: See Pellegatti, A.
1079 Pellegatti, A., Cizek, J., and Paldus, J.: Numerical Esti-
mates of the Convergence of the Rayleigh-Schrodinger
Katovié, V.: See Randié, M. Perturbation Expansions for the Energy Levelsof Vari-
Khuri, N. N.: Failure of Strong Asymptotic Conditions in ous Models of the Benzene Molecule, 147
Four-Dimensional Field Theories, 173 Perdew, J. P.: See Levy, M
Kimura, M.: See Sasaki, Y. Poirier, R. A.: See Daudel, R.
Konaka, S.: See Sasaki, Y. —, Daudel, R., Mezey, P. G., and Csizmadia, I. G.: Ab
Krechl, J. and Kuthan, J.: Molecular Orbital Study on the initio Calculations on Sulfur Containing Compounds.
Active Center of Lactate Dehydrogenase, 1029 I. Uniform Quality Basis Sets for Sulfur: Total Energies
Kryachko, E. S.: Matrix Analysis of re and Geometries of H2S, 799
Necessary Conditions, 1123 Propin, R.: See Damburg, R.
Kuthan, J.: See Krechl, J.
Kvasnitka, V.: Permutation-Group Classification and Randié, M. and Katovié, V.: Symmetry Properties of
Description of the Feynman-Goldstone Diagrams, Chemical Graphs. IV. Rearrangement of Tetragonal-
1003 Pyramidal Complexes, 647
—: See Biskupié, S. Reinhardt, W. P.: Padé Summations for the Real and
Imaginary Parts of Atomic Stark Eigenvalues, 133
Ladik, J.: See Day, R. S.
—: See Mezey, P.G. Sakamoto, K.: See Terasaka, T.
Laidlaw, W.: See Trsic, M. Sane, K. V.: See Jolly, P.
Laszlé, |: CNDO/2 Calculations of Relaxation and Re- Sannigrahi, A. B.: See De, B. R.
construction of Diamond and Silicon [111] Surfaces, Sasaki, Y., Konaka, S., lijima, T., and Kimura, M.:
813 Small-Angle Electron Scattering and Electron Density
Lee, K. F.: See Malinowski, P. in Carbon Dioxide, 475
Levy, M. and Perdew, J. P.: In Defense of the Hohen- Saxena, R. P.: See Jolly, P.
berg-Kohn Theorem and Density Functional Theory Silverstone, H. J.: Unified Derivation of the Perturbation
 AUTHOR INDEX

Series for the Real and Imaginary Parts of the Energy Tai, C. C.: See Hunter, G.
of Hydrogen in the Stark Effect and of the Negatively Tanner, A. C.: See Malinowski, P.
Anharmonic Oscillator, 125 Terasaka, T. and Sakamoto, K.: Note on Calculations by
Simas, A. M., Thakkar, A. J., and Smith, V. H., Jr.: Mo- Hypervirial Relations and Sufficient Conditions for
menturm Space Properties of Various Orbital Basis Sets These Relations: Box Potential and Harmonic Oscillator
Used in Quantum Chemical Calculations, 419 Models, 543
Simon, B.: Large Orders and Summability of Eigenvalue Thakkar, A. J.: See Simas, A. M.
Perturbation Theory: A Mathematical Overview, 3 Thomson, C.: See Skancke, A.
Simons, J.: See Baéié, Z. Trsic, M. and Laidlaw, W. G.: Ab initio Hartree-Fock-
Skancke,A. and Thomson, C.: Ab initio Calculations
of the Slater Calculation of Tetrathiafulvalene (TTF) and the
Electronic Structures of Dimethylnitrosamine (DMN) TTF'* and TTF?* Ions, 557
and Its Metabolite Hydroxydimethylnitrosamine
(HDMN): A Possible Intermediate in Carcinogenesis Vrscay, E. R.: See Cizek, J.
by DMN, 431
Smet, F. and Groenendael, A. V.: Equation Matricielle de Wasserman, Z. R.: See Snyder, L. C.
Hartree-Fock Permettant de Determiner la n'*™* Har- Webb, G. A.: See Abdul-Ahad, P. G.
monique, 1061 Weiner, B.: General Linear Group Approach to Bivaria-
Smith, V. H., Jr.: See Simas, A. M. tional Problems, 591
Snyder, L. C., Wasserman, Z. R., and Moskowitz, J. W.: — and Goscinski, O.: Superoperator Approach to Propa-
Stability and Bonding of Disilyne and Its Isomers: A gator Approximations, 369
Generalized Valence Bond-Effective Potential Study, Weinhold, F.: See Wesenberg, G.
565 Weller, Th.: See Lochmann, R.
Srivastava, P. K.: See Jolly, P. Wesenberg, G., and Weinhold, F.: Coupling of Internal
Stedman, G. E.: See Black, R. J. Rotations in Propanelike Molecules, 487
Stolarczyk, L. Z.: Molecular Tight-Binding Method. I. Westhaus, P.: Connections between Perturbation Theory
Many-Electron Method for Hole Bands of Molecular _and the Van Vieck Transformation: Illustrative Calcu-
Crystals, 967 lation on the Perturbed Harmonic Oscilletor, 617
Stolarczyk, L. Z.: Molecular Tight-Binding Method. II. Wu, T. T.: Large-Order Perturbation Theory, 105
One- and Many-Electron Method for Excess Electron
Bands of Molecular Crystals, 993 Yakushevich, L. V.: See Fedyanin, V. K.
Suhai, S.: See Mezey, P. G. Yousif, F. N.: See Easa, S. 1.
Swenson, R. J.: Comment on Hypervirial Relations for
Bounded Systems (Letter to the Editor), 937 Zerner, M. C.: See Corréa De Mello, P.
 ‘

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International Journal of

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International Journal of
QUANTUM CHEMISTRY

Contents for Volume XXI, 1982, Nos. 1-6

Issue No. 1, January 1982

Proceedings of the
International Workshop on
Perturbation Theory at Large Order
(March 1981)

Introduction
P. O. Léwdin and Y. Ohrn

Large Orders and Summability of Eigenvalue Perturbation Theory: A

Mathematical Overview

Large Order Perturbation Theory in the Context of Atomic and Molecular

J. izek and E. R. Vrscay 27

Partitioning Technique, Perturbation Theory, and Rational Approximations
P.-O. Léwdin
Perturbation Theory in Large Order for Some Elementary Systems

Large-Order Perturbation Theory

Bender-Wu Formulas and Classical Trajectories: Higher Dimensions and

Degeneracies

Unified Derivation of the Perturbation Series for the Real and Imaginary Parts
of the Energy of Hydrogen in the Stark Effect and of the Negatively
Anharmonic Oscillator
H. J. Silverstone 125
Padé Summations for the Real and Imaginary Parts of Atomic Stark
Eigenvalues

Numerical Estimates of the Convergence of the Rayleigh-Schrodinger

Perturbation Expansions for the Energy Levels of Various Models of the
Benzene Molecule
A. Pellegatti, J. Cizek, and J. Paldus 147
 iv VOLUME CONTENTS

Representation Theory of so(4,2) for the Perturbation Treatment Hydrogenic-

Type Hamiltonians by Algebraic Method
B. G. Adams, J. Cizek, and J. Paldus 15°
Failure of Strong Asymptotic Conditions in Four-Dimensional Field Theories

Perturbation
Theory via the Ricatti Equation

Double Wells
R. Damburg and R. Propin
Meaning of the Perturbation Theory for a Class of Multiple-Well Anharmonic
Oscillators

Estimating Tunneling Phenomena

E. M. Harrell II

Proceedings of the Tarfala Workshop (August 1978)

Preface
P.-O. Léwdin, J.-L. Calais, and O. Goscinski 215
Relevance of the Techniques of Quantum Chemistry in Materials Science and
Related Areas

Is Quantum Chemistry Concerned with Materials Science?

Towards a Molecular Theory of Phase Transitions in Fatty Acid Monolayers

L. J. Dunne and L. Combs . 239
Converging SCF Calculations on Excited States
P. Corréa De Mello, M. Hehenberger, and M. C. Zerner
Size Consistency Corrections for Configurations Interaction Calculations
E. J. Brandas, L. L. Combs and N. S. Correia
Some Properties of Reduced Density Matrices, Correlated and Uncorrelated,
for Pure and Mixed States
O. Goscinski
On the Axioms of Quantum Theory Formulated as a Trace Algebra |

|
 VOLUME CONTENTS

Issue No. 2, February 1982

Editorial: Density Functional Theory

P.-O. Lowdin, J.-L. Calais, and O. Goscinski
Electronic Structure of Beryllium
J. Oriade
Superoperator Approach to Propagator Approximations
B. Weiner and O. Goscinski
Variational-Perturbation Theory in the LCAO-MO Method for Closed-Shell
Molecules
Yu. B. Malykhanov 399
Symmetry Groups of Chemical Graphs
K. Balasubramanian
Momentum Space Properties of Various Orbital Basis Sets Used in Quantum
Chemical Calculations
A. M. Simas, A. J. Thakkar, and V. H. Smith, Jr... 419
Ab initio Calculations of the Electronic Structures of Dimethylnitrosamine
(DMN) and Its Metabolite Hydroxydimethylnitrosamine (HDMN): A
Possible Intermediate in Carcinogenesis by DMN
A. Skancke and C. Thomson 431
Structural Factors Affecting Aryl Hydrocarbon Hydroxylase Induction by
Dibenzo-p-dioxins and Dibenzofurans

Configuration Interaction Calculations of the Valence and the Inner Valence

Levels of the CS Molecule

Small-Angle Electron Scattering and Electron Density in Carbon Dioxide

Y. Sasaki, S. Konaka, T. Iijima, and M. Kimura
Coupling of Internal Rotations in Propanelike Molecules
G. Wesenberg and F. Weinhold

Letter
to the Editor
In Defense of the Hohenberg-Kohn Theorem and Density Functional Theory
M. Levy and J. P. Perdew
vi VOLUME CONTENTS

Issue No. 3, March 1982

Transferable Integrals in a Deformation Density Approach to Crystal

Calculations. I. Crystal Harmonics and Their Properties
J. Avery, P.-]. Ormen, and I. Chatterjee
Note on Calculations by Hypervirial Relations and Sufficient Conditions for
These Relations: Box Potential and Harmonic Oscillator Models
T. Terasaka and K. Sakamoto 543
An initio Hartree-Fock-Slater Calculation of Tetrathiafulvalene (TTF) and
the TTF'* and TTF?* Ions.
M. Trsic and W. G. Laidlaw 557
Stability and Bonding of Disilyne and Its Isomers: A Generalized Valence
Bond-Effective Potential Study
L. C. Snyder, Z. R. Wasserman, and J. W. Moskowitz 565
Spectra of Chemical Trees
K. Balasubramanian
General Linear Group Approach to Bivariational Problems

Variational Solutions of a First-Order Perturbation Equation

Connections between Perturbation Theory and the Van Vleck Transformation:

Illustrative Calculation on the Perturbed Harmonic Oscillator
P. Westhaus 617
Construction of an Effective Hamiltonian for Open-Shell Molecular Systems
S. Biskupié and V. Kvasnicka
Symmetry Properties of Chemical Graphs. IV. Rearrangement of
Tetragonal-Pyramidal Complexes
M. Randié and V. Katovié 647
CNDO/2 and INDO Studies of Structure and Relative Stability of a Series of
HAB-HBA Systems of Mixed First- and Second-Row Composition
B. R. De, S. Bhattacharjee, and A. B. Sannigrahi 665

Letter
to the Editor

Trivial Off-Diagonal Hellmann-Feynman Formulas

F. M. Fernandez and E. A. Castro
 VOLUME CONTENTS vii

Issue No. 4, April 1982

Hypervirial Extension for Energies of Parameter-Dependent Systems

F. M. Fernandez and E. A. Castro
Change Transfer and Induced Polarization ‘n Model Peptide-Ion Complexes
P.G. Mezey, G. Del Re, P. Otto, S. Suhai, and J. Ladik
Uniform Quality Gaussian Basis Sets for Molecular Calculations. V. Property
Optimization: A Study on H2O
R. Daudel, R. A. Poirier,and I. G. Csizmadia 699
Calculation of Periodic Molecular Systems with Perturbed Periodicity within
the PCILO Framework. I. Method
R. Lochmann and Th. Weller 711
Periodic Table of the Elements and the Thomas-Fermi Atom

Complex Coordinate Rotation Calculation of Branching Ratios

Z. Bacié and J. Simons
Virial Theorem and Boundary Conditions for Approximate Wave Functions
F. M. Fernandez and E. A. Castro
Calculation in k Space of Integrals Arising in the Theory of van der Waals
Forces
P. Malinowski, A. C. Tanner, K. F. Lee, and B. Linder 753
Announcement

Information for Contributors 769

Issue No. 5, May 1982

Novel Graph-Theoretical Approach to Estimating the Relative Importance of

Individual Kekulé Valence Structures. I. Simple Catacondensed Systems
S. El-Basil 771
Novel Graph-Theoretical Approach to Estimating the Relative Importance of
Individual Kekulé Valence Structures. II. Benzenoid Systems Having
Four to Seven Fused Benzene Rings: “Pseudodegenerate” States
S. El-Basil 779
Novel Graph-Theoretical Approach to Estimating the Relative Importance of
Individual Kekulé Valence Structures. III. Nonalternate and
Nonbenzenoid Hydrocarbons
 viii VOLUME CONTENTS °

Ab initio Calculations of Sulfur-Containing Compounds. I. Uniform Quality

Basis Sets for Sulfur: Total Energies and Geometries of H2S
R: A. Poirier, R. Daudel, P. G. Mezey, and I. G. Csizmadia
CNDO/2 Calculations of Relaxation and Reconstruction of Diamond and
Silicon| 111] Surfaces

Diagram Approach to Group Algebraic Methods

R. J. Black and G. E. Stedman
Critical Examination of Approximate LCAO MO Methods. I. Reasons for the
Failure of the CNDO and INDO Methods in Theoretical Conformational
Analysis of Conjugated Compounds
P. Birner and H.-J. Hofmann .. 833
Calculation of Relaxed Orbital Binding Energies in Atoms: Zinc and Cadmium

Semiempirical Molecular Orbital Calculations on Octahedral Aquo Complexes

of Transition Metal Ions: ¢-Donor Ability of Water

Feenberg Scaling and Higher-Order Invariants in Rayleigh-Schrodinger

Perturbation Theory

Charge and Spin Correlation Structures of Conjugated 7 Systems: Analysis of

Full cl Wave Functions of the PPP Hamiltonian
K. Hashimoto
Hypervirial Analysis of Enclosed Quantum Mechanical Systems. IV. Further
Comments
F. M. Fernandez and E. A. Castro
Reduced Local Energy as a Criterion for the Accuracy of Approximate
Hartree-Fock Wave Functions. Application to HzO and CH,
H. H. Grelland and J. Almléf
Theory of the Electron Distribution in Compressed Atoms at High
Temperatures
P. Csavinszky
Scaled One-Electron Hamiltonian Model for Open-Shell LCAO-MO-SCF
Calculations: Comparison with the Restructed Open-Shell Method of
Roothaan
M. Banerjee and S. P. Bhattacharyya
Cluster CPA Calculations for Infinite and Half-Infinite Chains and
Applications to Coupled Polymer Chains
R. S. Day and J. Ladik

|
 VOLUME CONTENTS ix

Virial Fragments and the Hohenberg-Kohn Functional

E. B. Ludenia and V. Mujica

Letters to the Editor

Comment on Hypervirial Relations for Bounded Systems

Simple Derivation of the Potential Energy Gradient for an Arbitrary Electronic

Wave Function
T. U. Helgaker 939
Book Reviews
Understending Physical Chemistry. By Arthur W. Adamson
Reviewed by Sten Lunell

Issue No. 6, June 1982

Interpretation of the Antitumour Activity of Some Diacridines

P. G. Abdul-Ahad and G. A. Webb
Molecular Tight-Binding Method. I. Many-Electron Method for Hole
Bands of Molecular Crystals
L. Z. Stolarczyk 967

Molecular Tight-Binding Method. II. One- and Many-Electron Method for

Excess Electron Bands of Molecular Crystals
L. Z. Stolarczyk 993

Permutation-Group Classification and Description of the Feynman-

Goldstone Diagrams

Particlelike Excitations in the Polypeptide Chain Model

V. K. Fedyanin and L. V. Yakushevich
Molecular Orbital Study on the Active Center of Lactate Dehydrogenase
J. Krechl and J. Kuthan
Variational Marginal Amplitudes
G. Hunter and C-C. Tai 1041

Some Remarks on the Use of Rational Functions as Variational Functions

P. Jolly, K. V. Sane, R. P. Saxena, and P. K. Srivastava
Transformation of Spin Projected Slater Determinants under Orbital
Permutation
x VOLUME CONTENTS

Equation Matricielle de Hartree-Fock Permettant de Déterminer la ni#me

Harmonique
F. Smet and A. V. Groenendael 1061
Evaluation of Two-Center Overlap and Coulomb Integrals Derived from
Slater-Type Orbitals

Potential Adaption: Use of Polynomials as Anharmonic Oscillator Potentials

K. Gustav and R. Colditz
Some Comments about Tensor Virial Theorem and Linear Transformations
F. M. Fernandez and E. A. Castro ise.
Quantitative Structure Activity Relationships for Some Antitumor
Platinum(I1) Complexes
P. G. Abdul-Ahad and G. A. Webb 1105
Long-Range Interaction Coefficients between H, Het, He, and Lit
S. I. Easa and F. N. Yousif

Letter to the Editor

Matrix Analysis of N-Representability Necessary Conditions
E. S. Kryachko
Author Index to Volume XXI

Information for Contributors

Volume Title Page

Volume Contents