Quantum Chemistry Jan. 5, 1995 Vol. 53, No. 1 Hypervirial Theorem and Matrix Elements for the Coulomb Potential JOSE L. LOPEZ-BONILLA, JESUS MORALES, AND MARCO A. ROSALES ...... 3 On Bound States in Two-Body Systems ALEXEI M. FROLOV AND VEDENE H. SMITH, JR. ................. 9 Computation of Expectation Values with Dirichlet One-dimensional Wave Functions MARCO A. NUNEZ ................. 15 General Criteria for Assessing the Accuracy of Approximate Wave Functions and Their Densities MARCO A. NUNEZ ................. 27 Determination of the Acid Dissociation Constants of p- Benzohydroquinone by the INDO Method SAMBHU N. DATTA AND BUDDHADEB MALLIK ................. 37 Theoretical Study of [Li(H_{2}O)_{n}]^{+} and [K(H_{2}O)_{n}]^{+} (n=1--4) Complexes MAREK J. WOJCIK, GILBERT J. MAINS AND J. PAUL DEVLIN ............ 49 On the Stability of the Autodissociative Ground Electronic State of BeH^{2+} MICHAEL CHRYSOS, M. ESMAIL ALIKHANI AND MARCEL JACON ............. 57 Electronic Structure of Crystals: Embedded Quantum Cluster with Overlap JOHN M. VAIL AND BIJAN K. RAO ................. 67 Distortion of the Fermi Surface of an Anisotropic Two- Dimensional Fermi Gas JIN ZHONG WU AND BERNARD GOODMAN ................. 77 Band Structure of Solids from Clusters SCF Potentials SAFOUH NOUR AND HENRY CHERMETTE ................. 83 Fundamentals, Logical Structure, and Unification of Natural Sciences E. J. BRANDAS AND C. A. CHATZIDIMITRIOU-DREISMANN................. 95 On Fundamentals, Logic, and the Connection Between the Natural Sciences PER-OLOV LOWDIN ................. 97 Why Irreversibility? The Formulation of Classical and Quantum Mechanics for Nonintegrable Systems ILYA PRIGOGINE ................. 105 The Uniqueness of Nature and Human Beings KENICHI FUKUI ................. 119 Understanding Life as Chemistry ARTHUR KORNBERG ................. 125 ==================================================== Quantum Chemistry Jan. 15, 1995 Vol. 53, No. 2 Extension of the Coulomb--Hole-- Hartree--Fock Theory to Molecules LAURENT DE WINDT, DETLEF W. M. HOFMAN, LORENZO PISANI AND ENRICO CLEMENTI ................. 131 One-Electron Properties of Molecules Calculated Using Second- Order Multireference Perturbation Theory P. M. KOZLOWSKI AND E. R. DAVIDSON ................. 149 On the Dirac--Kepler Problem: The Johnson--Lippmann Operator, Supersymmetry, and Normal-Mode Representations JENS PEDER DAHL AND THOMAS JORGENSEN .................161 Configuration Interaction Studies Using Biorthogonal Approach to VB Basis C. KADOLKAR, C. R. SARMA, AND S. RETTRUP ................. 183 A Discrete Look at Localization G. G. HALL AND D. REES ................. 189 Applicability of Quasi-degenerate Many-Body Perturbation Theory to Quasi-degenerate Electronic States: The H Model Revisited JOZEF MASIK, IVAN HUBAC, AND PAVEL MACH ................. 207 Accurate Local Density Photoionization Cross Sections by LCAO Stieltjes Imaging Approach M. STENER, A. LISINI, AND P. DECLEVA ................. 229 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 V. GINEITYTE ................. 245 ==================================================== Quantum Chemistry Feb. 5, 1995 Vol. 53, No. 3 Practical Expressions for the Two-Center Multipole Expansion of r^{-1}_{12} ITAI PANAS ................. 255 Kinetics of Atom--Photon Interactions* K. OLAH AND J. BODISS ................. 265 Stationary Response with Exponential Transformation: A Perturbative Analysis for Molecular Static Properties KEYA BASU GHOSE ................. 275 A Theoretical Approach to the Complexation and Decomplexation Processes in the Reaction C_{60}+He lhar2;(He@C_{60}) ZHIJIN XU AND JIMIN YAN ................. 287 Applicability of Quasi-Degenerate Many-Body Perturbation Theory to the Ground State of the F Molecule JOZEF MASIK, IVAN HUBAC, AND PAVEL MACH ................. 297 Effective Core Potentials and the Structures of Metallocenes DAVID B. COOK ................. 309 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 J. B. LAGOWSKI AND R. JAEGER ................. 321 Characterization of Structural Transitions from Aqueous Solution to a Lipid Phase for \alpha-MSH SAUL G. JACCHIERI AND AMANDO S. ITO ................. 335 Isomeric Interconversions in Tamoxifen and Related Compounds: An AM1 Study MARCUS E. BREWSTER, MING-JU HUANG, EMIL POP, AND NICHOLAS BODOR... 343 ==================================================== Quantum Chemistry Feb. 15, 1995 Vol. 53, No. 4 A BCS Approach to Molecular Correlation M. PIRIS AND R. CRUZ ................. 353 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 SWARNA M. PATRA AND RAMA K. MISHRA ................. 361 Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. I SHIGERU ARIMOTO, KENICHI FUKUI, KEITH F. TAYLOR AND PAUL G. MEZEY .............. 375 Structural Analysis of Certain Linear Operators Representing Chemical Network Systems via the Existence and Uniqueness Theorems of Spectral Resolution. II SHIGERU ARIMOTO, KENICHI FUKUI, KEITH F. TAYLOR AND PAUL G. MEZEY ................. 387 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}? TAPAS KAR AND KARL JUG ................. 407 Deltafunction Model for the Helium Dimer LAWRENCE L. LOHR AND S. M. BLINDER ................. 413 Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. I. Definition and Construction PETR CARSKY, VOJTECH HROUDA AND JOSEF MICHL .............. 419 Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. II. Matrix Elements PETR CARSKY, VOJTECH HROUDA AND JOSEF MICHL .............. 431 Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. III. Effect of Basis-Set Translation and Size on the Calculated Cross Section PETR CARSKY, VOJTECH HROUDA, JOSEF MICHL AND DEAN ANTIC .... 437 In Memory of Professor Masao Kotani KIMIO OHNO ................. 451 Announcement: Call for Contributions to a Paper Symposium on The Quantum Theory of the Chemical Bond ................. 455 ==================================================== Quantum Chemistry Mar. 5, 1995 Vol. 53, No. 5 Perturbation Expansion of the Ground-State Energy for the One- Dimensional Cyclic Hubbard System in the HYckel Limit M. TAKAHASHI, P. BRACKEN, J. CIZEK, AND J. PALDUS ............. 457 Investigation of the ^{1}E_{2g}^{-} States in Cyclic Polyenes P. BRACKEN AND J. CIZEK ................. 467 Predictor--Corrector Phase-Fitted Methods for Y^{prime;prime;}=F(X,Y) and an Application to the Schrhdinger Equation T. E. SIMOS ................. 473 Approximate Energy-Evaluating Schemes for a System of Weakly Overlapping Group Functions GYORGY G. FERENCZY ................. 485 Coulomb Energy Averaged over the nl^{N}-Atomic States with a Definite Spin M. KIBLER, YU. F. SMIRNOV ................. 495 Multiple Solutions of the Single-Reference Coupled-Cluster Equations. II. Alternative Reference States K. JANKOWSKI, KOWALSKI, AND P. JANKOWSKI ................. 501 "Neglect of Diatomic Differential Overlap" in Nonempirical Quantum Chemical Orbital Theories. I. On the Justification of the Neglect of Diatomic Differential Overlap Approximation KLAUS NEYMEYR AND FRIEDRICH FRANZ SEELIG ................. 515 "Neglect of Diatomic Differential Overlap" in Nonempirical Quantum Chemical Orbital Theories. II. A Polynomial Expansion for Δ^{-1/2} in Terms of Legendre and Chebyshev Polynomials KLAUS NEYMEYR AND FRIEDRICH FRANZ SEELIG ................. 519 "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 KLAUS NEYMEYR AND KLAUS ENGEL ................. 537 "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 KLAUS NEYMEYR ................. 541 "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 KLAUS NEYMEYR ................. 553 Asymmetries and Anisotropies in the Compton Scattering from the Hydrogen Molecule M. ROETH, F. GASSER, AND C. TAVARD ................. 569 Atomic Integrals in Hylleraas--CI Calculations with Double- Linked Correlation Terms H. KLEINDIENST, G. BUSSE, AND A. LUCHOW ................. 575 ==================================================== Quantum Chemistry Mar. 15, 1995 Vol. 53, No. 6 Semidirect Algorithms for Third-Order Electron Propagator Calculations V. G. ZAKRZEWSKI AND J. V. ORTIZ ................. 583 Derivation and Reinterpretation of Approximations in Schrhdinger and Kohn--Sham Theory via a Hierarchy Within the Work Formalism VIRAHT SAHNI ................. 591 Ab Initio Study of the Ground and First Excited State of LiAr JOANNA SADLEJ AND W. DANIEL EDWARDS ................. 607 A Semiempirical Investigation of the Mechanisms for the Alkylation of Arylamines ANNE M. CHAKA ................. 617 Measures of Distance for Atomic Charge and Momentum Densities and Their Relationship to Physical Properties MINHHUY HO, ROBIN P. SAGAR, DONALD F. WEAVER, AND VEDENE H. SMITH, JR. ... 627 Self-Consistent Methods for the Treatment of Low-lying Molecular Vibrations P. P. SCHMIDT ................. 635 The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Functional Taylor Series Expansions P. P. SCHMIDT ................. 651 The Evaluation of Matrix Elements in the Analysis of Anharmonic Molecular Vibrations: Optimized Expansions and Quadratures P. P. SCHMIDT ................. 663