Quantum Chemistry April 5, 1995 Vol. 54, No. 1 Variational Calculations for the Hydrogen Atom Confined in Spaces with Paraboloidal and Spheroidal Boundaries S. A. CRUZ, E. LEY-KOO, J. L. MARIN, AND A. TAYLOR-ARMITAGE ........ 3 Eigenstates of Double Wells at Varying Well Depths R. K. PATHAK AND K. BHATTACHARYYA ................. 13 On Weak and Strong Conjugacy in the Antisymmetry Principle PANCRACIO PALTING ................. 19 On Master Equations, Spectral Resolutions, and Self-Energy Fields in Propagator Theories for Quantum Open Systems ROBERTO C. BOCHICCHIO AND HORACIO GRINBERG ................. 27 Structure and Bonding Study of the P_{2}+P^{+}_{2} System YU-NUNG SU AND SAN-YAN CHU ................. 43 A PM3 Study on Intrinsic Decarboxylation Process of Methyl-- Ethyl--\alpha--Pyridylacetic Acid YASUSHI NAKAJIMA, YOSHIKATSU SAKAGISHI, MICHIO SHIIBASHI, YUUJI SUZUKI AND ITOSHI KATO ................. 51 Atoms and Molecules in Cavities: A Method for Study of Spatial Confinement Effects C. ZICOVICH-WILSON, W. JASKOLSKI, AND J. PLANELLES ................. 61 Large Basis Sets and Geometry Optimizations in Embedded Cluster Calculations E. H. TEUNISSEN AND A. P. J. JANSEN ................. 73 ====================================================================== Quantum Chemistry April 15, 1995 Vol. 54, No. 2 Transformation Between Cartesian and Pure Spherical Harmonic Gaussians H. BERNHARD SCHLEGEL AND MICHAEL J. FRISCH ................. 83 A New Boundary Treatment: HF Surface Potential Model Applied to Solid-State Cluster Calculations HONG-LIN LIU, NIAN-YI CHEN, JANOS J. LADIK AND P. OTTO ......... 89 A Quantum Chemical Study of Small Beryllium Hydrides and Their Radical Anions M. POLASEK AND R. ZAHRADNIK ................. 93 Nonlinear Population Analysis From Geminal Expansion of Pair Densities ROBERT PONEC AND ROBERTO C. BOCHICCHIO ................. 99 Accurate Energy Eigenvalues for Enclosed Hydrogen Atom Within Spherical Impenetrable Boxes NORBERTO AQUINO A. ................. 107 Conformational Study of Halogen- and Hydrogen-Substituted Polythionylphosphazenes Using Density Functional Theory Method A. V. RAJA AND J. B. LAGOWSKI ................. 117 ====================================================================== Quantum Chemistry May 5, 1995 Vol. 54, No. 3 Pade Approximants to the Evolution Operator Through the Lippmann Schwinger Variational Principle F. CALAMANTE AND H. GRINBERG .................137 Ab Initio MO and Approximate Density Functional Theory Studies on the Lowest Singlet and Triplet States of s- and as-Indacene ROLAND H. HERTWIG, MAX C. HOLTHAUSEN, WOLFRAM KOCH, AND ZVONIMIR B. MAKSIC ................. 147 Theoretical Investigation of cis- and trans-Nitric Oxide Dimers with Ab Initio and Density Functional Gaussian-Type Orbital Approach BRANKO S. JURSIC AND ZORAN ZDRAVKOVSKI ................. 161 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 MASAKI MITANI, YURIKO AOKI, AND AKIRA IMAMURA ................. 167 =================================================================== Quantum Chemistry May 15, 1995 Vol. 54, No. 4 Unified Treatment of Two-Center Coulomb, Hybrid, and Exchange Integrals over Slater-Type Orbitals I. I. GUSEINOV AND R. F. YASSEN ................. 197 Ensemble Representable Densities for Atoms and Molecules. I. General Theory P. CASSAM-CHENAI ................. 201 Pairon Distributions and the Spectra of Reduced Hamiltonians A. J. COLEMAN, E. P. YUKALOVA, AND V. I. YUKALOV................. 211 An Analysis of Dynamic Linear Response Properties at RPA Level MARTIN J. PACKER AND BARRY T. PICKUP ................. 223 A Method of Calculation of the Matrix Elements Between the Spin- Projected Nonorthogonal Slater Determinants AKIRA IGAWA ................. 235 Conformation-Transitional Rate in Protein Folding LIAOFU LUO ................. 243 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) YUXIANG BU, YUHUA ZHANG, AND LINLIN QIU ................. 249 Numerical Hartree--Fock Results for Atoms Cs Through Lr TOSHIKATSU KOGA, SHINYA WATANABE, AND AJIT J. THAKKAR ......... 261 Band Structure Studies on Crystalline C_{60}, Ca_{3}C_{60}, and Ca_{5}C_{60} YANG CAO, LIANGJING CHEN, BO CHEN, JIANWEN FEN, WENJIAN CHEN, AND YUH-KANG PAN ................. 265 Erratum: Semiempirical Quantum Chemical Treatment of the Standard Reduction Potentials of Quinone and Plastoquinone in Water BUDDHADEB MALLIK AND SAMBHU N. DATTA ................. 271 ================================================================ Quantum Chemistry June 5, 1995 Vol. 54, No. 5 Direct Solution of the Many-Body Schrhdinger Equation in the Hyperspherical Formalism: Application of the CFHH--GLF Method to a Set of He-Like Systems WENSHENG BIAN AND CONGHAO DENG ................. 273 Newton--Raphson Optimization of the Explicitly Correlated Gaussian Functions for the Ground State of the Beryllium Atom ZHENGHONG ZHANG AND LUDWIK ADAMOWICZ ................. 281 Studies on the Mechanism of Mannich Reaction Involving Iminium Salt as Potential Mannich Reagent. III. Furan as Pseudo Acid Component YU MIN LI AND HE MING XIAO ................. 293 On Electron Correlation in NaCl_{2} GUAN-ZHI JU, FRANCISCO B. C. MACHADO AND ERNEST R. DAVIDSON ..... 299 Ground-State and Some Excited States of Li_{2} By the Half-Projected Hartree--Fock Method P. FERNANDEZ-SERRA, V. BOTELLA, Y. G. SMEYERS, A. GALANO, AND G. DELGADO-BARRIO ................. 305 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 JIAN-YUN FANG AND COLIN THOMSON ................. 313 Book Review ................. 325 Announcement ................. 327 ================================================================ Quantum Chemistry June 15, 1995 Vol. 54, No. 6 Search for Stationary Points of Arbitrary Index by Augmented Hessian Method YU. G. KHAIT, A. I. PANIN, AND A. S. AVERYANOV ............. 329 The Effects of Static Quartic Anharmonicity on the Quantum Dynamics of a Linear Oscillator with Time-Dependent Harmonic Frequency: Perturbative Analysis and Numerical Calculations PRANAB SARKAR AND S. P. BHATTACHARYYA ................. 337 Localized Functions on a Circle D. REES AND G. G. HALL ................. 351 Localized Planar Atomic Hybrids D. REES AND G. G. HALL ................. 361 A Semiempirical Study of Heterocycle Oligomers and Polymers in Different Dielectric Media TIIT JURIMAE, MAREK STRANDBERG, MATI KARELSON AND JEAN-LOUIS CALAIS .... 369 Electric-Field Gradients and Magnetic Hyperfine Parameters of Square-Pyramidal [M(CN)_{5}]^{3-} (M = Co, Rh, and Ir) Complexes S. R. NOGUEIRA AND DIANA GUENZBURGER ................. 381