Quantum Chemistry Sept. 15, 1994 Vol. 52, No. 1 A Comparative Study on the Structure of M_{2}Se and M_{2}I^{+} (M = Ag, Au) Using Pseudopotentials and Full Ab Initio Methods PERE ALEMANY, JUAN J. NOVOA, AND LARS BENGTSSON ................. 1 Vibrational Stark Effect and Vibrational Static Electric Properties of N_{2}O JOSE LUIS ANDRES, JUAN BERTRAN, MIQUEL DURAN AND JOSEP MARTI ..... 9 A Comprehensive Approach to Molecular Charge Density Models: From Distributed Multipoles to Fitted Atomic Charges JANOS G. ANGYAN AND CHRISTOPHE CHIPOT ................. 17 Theoretical Evolution of the Third-Order Molecular Polarizabilities as a Function of Chain Length in Thiophene and Pyrrole Oligomers D. BELJONNE, Z. SHUAI, AND J. L. BREDAS ................. 39 Application of the GCA to a Series of Curve Crossing Topologies J. BROECKHOVE, W. KEUTGENS, L. LATHOUWERS, AND P. VAN LEUVEN ........ 49 On the Determination of Effective One-Electron Hamiltonians to be Used for Studying Large Molecules M. COUTY AND B. LEVY ................. 59 Dynamics of Photochemical Reactions: Simulation by Quantum Calculations for Transition Metal Hydrides C. DANIEL, M. C. HEITZ, L. LEHR, T. SCHRkDER, AND B. WARMUTH ........ 71 Theoretical Study of the Conjugation Length Effect on the Electronic and Second-Order Nonlinear Optical Properties of Amino --Nitro Diphenylacetylenes C. DEHU AND J. L. BREDAS................. 89 Ab Initio Calculations of Isotropic Hyperfine Coupling Constants in \beta-Ketoenolyl Radicals ALESSANDRO FORTUNELLI ................. 97 MBOHO Calculations of C--H Stretching Frequencies in Hydrocarbons and Heterosubstituted Hydrocarbons ZHEN-MIN HU, CHANG-GUO ZHAN ................. 109 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 A. JENICHEN ................. 117 Application of Many-Body Perturbation Theory in the Localized Representation for the All-trans Conjugated Polyenes E. KAPUY, F. BOGAR, E. TFIRST ................. 127 Core Photoionization Satellites in Fullerene and Related Model Systems STEN LUNELL, CHRISTER ENKVIST, MARTIN AGBACK, SVANTE SVENSSON AND PAUL A. BRUHWILER ................. 135 Iso-Energy Cutoff for the Calculation of Interionic Potential of Mean Force in Water MIHALY MEZEI ................. 147 Nuclear Spin--Spin Coupling and Nuclear Motion W. T. RAYNES, J. GEERTSEN AND J. ODDERSHEDE ................. 153 A Vibrational Hamiltonian Model for Triatomic Molecules Based on the Kratzer and Poschl Teller Potentials ALBERTO REQUENA, MERCEDES ALACID, ADOLFO BASTIDA, AND JOSE ZUNIGA ... 165 Theoretical Study of the Structure and Vibrational Spectra of the (H_{2}O)_{2}...HF and H_{2}O...(HF)_{2} Molecular Complexes CARME ROVIRA, PERE CONSTANS, M.-H. WHANGBO, AND JUAN J. NOVOA ........ 177 Theoretical Investigation of the Enantioselective Hydrogenation of \alpha-Ketoesters over Pt/Alumina Modified with Cinchonidine O. SCHWALM, J. WEBER, B. MINDER AND A. BAIKER ................. 191 Structure and Stability of BN Microclusters: Ab Initio Calculations for (BN)_{n} (n = 2-4) AMIN SUTJIANTO, RAVINDRA PANDEY, AND J. MANUEL RECIO ............. 199 On the Accuracy of Molecular Properties by Coupled-Cluster Methods for Some Difficult Examples: Oxygen Atom, Iron Atom, and Cyano Radical MIROSLAV URBAN, JOHN D. WATTS AND RODNEY J. BARTLETT ................. 211 Internal Dynamics of Simple Floppy Molecules L. ZULICKE, CH. ZUHRT, X. CHAPUISAT AND C. SAINT-ESPES ............... 227 The Role of the Bond Midpoint Electron Density in Homonuclear Molecular Binding N. H. MARCH ................. 247 ---------------------------------- Quantum Chemistry Oct. 5, 1994 Vol. 52, No. 2 A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers YURIKO AOKI, SANDOR SUHAI, AND AKIRA IMAMURA ................. 267 Character of the Electronic Ground State and of Charge-Transfer Excited States in Ionic Solids: An Ab Initio Cluster Model Approach JORDI CASANOVAS, AMPARO LORDA, CARMEN SOUSA, AND FRANCESC ILLAS ..... 281 Quantum Chemical Calculation of Nickel and Copper Atomic Valencies in Crystalline Oxides R. A. EVARESTOV, I. I. TUPITSIN, AND V. A. VERYAZOV................. 295 Some Remarks Concerning Spherulitic Growth* A. GADOMSKI, J. LUCZKA ................. 301 Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method AKIRA IMAMURA, YURIKO AOKI, KAZUSHI NISHIMOTO, YOUJI KURIHARA, AND ATSUHIRO NAGAO ................. 309 Effective Crystal Field Approach to the Binding Energy Calculation of Alkaline Metals A. KOLEZYNSKI, W. S. PTAK, AND KATARZYNA TKACZ-SMIECH ............. 321 Alternating Charge Densities, Peierls Distortion, and Charge- Conjugation Symmetry in Correlated One-Dimensional Diatomic Systems VICTOR A. KUPRIEVICH ................. 329 Simulation of Diffusion-Limited Aggregation and Reactions over Its Surfaces SHYI-LONG LEE AND CHUNG-KUNG LEE ................. 339 Recent Developments in the Theoretical Design of Low-Gap Polymers and Their Nonlinear Optical Properties P. OTTO ................. 353 Electronic Structure and Properties of Hexagonal Wurtzite-type SiC ELISEO RUIZ, SANTIAGO ALVAREZ, AND PERE ALEMANY ................. 365 Disordered Grown Systems: Generation and Fractal Analysis. Electrodeposition* FRANCESC SAGUES, LAURA LOPEZ-TOMAS, JORDI MACH, RAMON REIGADA, PEDRO PABLO TRIGUEROS, EUDALD VILASECA, JOSEP CLARET, AND FRANCESC MAS ................. 375 Cooperativity and Electron Correlation Effects on Hydrogen Bonding in Infinite Systems SANDOR SUHAI ................. 395 Electron Correlations and Pairing in Low-Dimensional Systems I. I. UKRAINSKII ................. 413 Statistical Mechanical Theory of Liquid Entropy DUANE C. WALLACE ................. 425 Molecular Dynamics Simulations of n-Alkane Melts Confined Between Solid Surfaces ROLAND G. WINKLER, ANJA GERSTMAIR, PETER REINEKER, TSUNETOSHI MATSUDA, AND DO Y. YOON ................. 437 The Character of the Correlations in DNA Sequences B. BORSTNIK ................. 457 Density Functional Studies on Hydrogen-Bonded Complexes MARTINA KIENINGER AND SANDOR SUHAI ................. 465 Evaluation of Electronic Matrix Elements of Long-Range Electron Transfer in Proteins by the Recursive Residue Generation Method YASUSHI MIKAMI ................. 479 Theory of Hopping Conductivity of Proteins YUAN-JIE YE* AND JANOS LADIK ................. 491 Continuum Wave Functions by Least-Squares Scheme in a B-Spline Basis: Multicenter and Multielectron Formulations P. DECLEVA, M. BROSOLO, A. LISINI, AND M. VENUTI ................. 507 The Onset of Classical Chaos in Atom--Surface Scattering R. GUANTES, F. BORONDO, CHARLES JAFFE, AND S. MIRET-ARTES ........... 515 Theoretical Study of Many-Body Effects in the Photoelectron Spectra of Unsaturated Hydrocarbons A. LISINI, G. FRONZONI, AND P. DECLEVA ................. 527 Calculation of Excitation and Photoionization Spectra by Quasi- Degenerate Perturbation Theory ADRIANA LISINI AND PIERO DECLEVA ................. 549 The Interaction of Chemical Bonds. III. Perturbed Strictly Localized Geminals in LMO Basis PETER R. SURJAN ................. 563 ============================================================== Quantum Chemistry Oct. 15, 1994 Vol. 52, No. 3 Analysis of Chemical Phenomena by Solving Constrained Hartree-- Fock Equation. I. Method and Application to Resonance Energy in Linear Polyenes HIROSHI ICHIKAWA AND HIROTAKA KAGAWA ................. 575 Computation of Algebraic Formulas for Wigner 3-j, 6-j, and 9-j Symbols by Maple SHAN-TAO LAI ................. 593 Path Integral's Semiclassical Quantification JULIO MARAuON ................. 609 Potential-Barrier Model at Metal Surfaces: Thin Films and Its Dependence on the Film Thickness E. E. MOLA, C. A. PAOLA, AND J. L. VICENTE ................. 617 Semiempirical Quantum Chemical Treatment of the Standard Reduction Potentials of Quinone and Plastoquinone in Water BUDDHADEB MALLIK AND SAMBHU N. DATTA ................. 629 Theoretical Conformational Study of the Stabilities and Geometries of [2,2] (2,7)Naphthalenophane-1,11-diene and Related Compounds M. J. RIOSERAS-GARCIA AND J. M. HERNANDO-HUELMO......... 651 Electronic Structure and Optical Properties of a Tin- Encapsulated Nickel Porphyrazine Compound X. L. LIANG, D. E. ELLIS, O. V. GUBANOVA, B. M. HOFFMAN, AND R. L. MUSSELMAN ................. 657 Calculations on the Spectra and Nonlinear Third-Order Optical Susceptibility of C_{70} JUN LI, JIKANG FENG, AND CHIACHUNG SUN ................. 673 Comparison of Quantum Mechanical Methods to Compute the Biologically Relevant Reactivities of Cyclopenta-Polycyclic Aromatic Hydrocarbons JAMES R. RABINOWITZ, AND STEPHEN B. LITTLE ................. 681 ========================== Quantum Chemistry Nov. 5, 1994 Vol. 52, No. 4 Introduction to the 1993 Como Meeting ................. 693 P. FANTUCCI AND N. RUSSO Transition States and Energy Barriers from Density Functional Studies: Representative Isomerization Reactions YURY ABASHKIN, NINO RUSSO, AND MARIROSA TOSCANO................. 695 An Analysis of the Integrand Occurring in Correlation Energy Functionals ALESSANDRO FORTUNELLI AND ORIANO SALVETTI ................. 705 An Analysis of Nonlocal Density Functionals in Chemical Bonding ROBERT VAN LEEUWEN AND EVERT JAN BAERENDS ................. 711 The Determination of Intrinsic Reaction Coordinates by Density Functional Theory LIQUN DENG AND TOM ZIEGLER ................. 731 A Mass Formula for the Energy of Metal Clusters A. MAuANES, M. MEMBRADO, A. F. PACHECO, J. SANUDO, L. C. BALBAS ..... 767 Numerical Grids for Density Functional Calculations of Molecular Properties A. GOURSOT, I. PAPAI, AND C. A. DAUL ................. 799 Density Functional Theory for Jahn--Teller Systems N. SUKUMAR ................. 809 Direct Minimization of the Energy in Density Functional Theory PIERCARLO FANTUCCI AND STEFANO POLEZZO ................. 817 The Dependence of 10Dq upon the Metal--Ligand Distance, R, for Transition-Metal Complexes. What Is Its Microscopic Origin? M. MORENO, M. T. BARRIUSO, AND J. A. ARAMBURU ................. 829 Predictive Chemical Kinetics: Density Functional and Hartree-- Fock Calculations on Free-Radial Reaction Transition States WILLIAM H. GREEN ................. 837 Coulomb-Hole--Hartree--Fock Functional E. CLEMENTI AND D. W. M. HOFMANN ................. 849 Density Functional Theory Applied to the Excited States of Coordination Compounds CLAUDE DAUL ................. 867 The Effects of Nonlocal Gradient Corrections in Density Functional Calculations of Hydrocarbon Radical Hyperfine Structures LEIF A. ERIKSSON, VLADIMIR G. MALKIN, OLGA L. MALKINA, AND DENNIS R. SALAHUB................. 879 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}\mu_{3}-S)_{8}(PEt_{3})_{6}] (BPh_{4})_{2} ALESSANDRO BENCINI, MYRIAM G. UYTTERHOEVEN, AND CLAUDIA ZANCHINI...... 903 Ground-State Properties of Cd_{x}Sn_{1-x}Te: The Role of d-Electrons G. H. GROSCH, B. FREYTAG, K.-J. RANGE, AND U. RkSSLER ................ 919 Geometrical and Spectroscopical Characterizations of Some Complex Entities of Aluminum(III) with Fluoride Ions by LDF-Based Calculations FREDERIC BOUYER, GERARD PICARD, AND JEAN-JACQUES LEGENDRE ............ 927 Application of Second-Order Density Functional Methods to the Calculation of the LiFH Potential Energy Surface CRISTINA SUAREZ, ALFREDO AGUADO, CESAR TABLERO, AND MIGUEL PANIAGUA ................. 935 Symmetry Breaking and Its Influence on the Correlation Energy for CF^{+}_{4} and CF^{2+}_{3} Ions J. M. GARCIA DE LA VEGA AND E. SAN FABIAN ................. 947 Investigations of Hydrogen-Bonded Systems: Local Density Approximation and Gradient Corrections R. KASCHNER AND G. SEIFERT ................. 957 Density Functional Theory: An Effective Theoretical Tool for the Study of \sigma Radicals VINCENZO BARONE, CARLO ADAMO, AND NINO RUSSO ................. 963 Bonding of Acetylene to Copper Atom, Dimer, and Trimer RENE FOURNIER ................. 973 Self-Consistent Calculations of Total Energies and Charge Densities of Solids Without Solving the Band-Structure Problem PIETRO CORTONA AND ANDREA VILLAFIORITA MONTELEONE............... 987 Ionization Potentials of Atoms Calculated with a Nonlocal Exchange and a Local Correlation Functional N. A. CORDERO, O. V. GRITSENKO, A. RUBIO, L. C. BALBAS, AND J. A. ALONSO ................. 993 Density Functional Treatment of Water--Carbon Dioxide van der Waals Complex YURI ABASHKIN, FRANCA MELE, NINO RUSSO, AND MARIROSA TOSCANO......... 1011 On the Electronic Structure of MoO: Spin-Polarized Density Functional Calculations of Spectroscopic Properties of Low-Lying Quintet, Triplet, and Septet States EWA BROCLAWIK AND DENNIS R. SALAHUB ................. 1017 Applicability to Atoms of a Large Set of Correlation Energy Functionals E. SAN FABIAN, F. MOSCARDO, AND J. M. PEREZ-JORDA ............... 1027 A Density Functional Study of Pseudotetrahedral Metal--Nitrosyl Complexes F. BOHR, H. CHERMETTE, AND M. F. RUIZ-LOPEZ ................. 1039 An Insight into Optical and EPR Properties of AgCl^{4-}_{6} and AgF^{4-}_{6} Complexes Through MS--Xa and SCCEH Calculations R. VALIENTE, J. A. ARAMBURU, M. T. BARRIUSO, AND M. MORENO ......... 1051 The Chemisorption of Hydrogen on Cu(111): A Dynamical Study A. FORNI, G. WIESENEKKER, E. J. BAERENDS, AND G. F. TANTARDINI...... 1067 Systematic LSD Investigation on Cationic Boron Clusters: B^{+}_{n}(n= 2--14) IHSAN BOUSTANI ................. 1081 First Principles Calculation of the Optical Properties and Stability of Hydrogenated Silicon Clusters MASAHIKO HIRAO AND TSUYOSHI UDA ................. 1113 List of Participants ................. 1121 ============================================ Quantum Chemistry Nov. 15, 1994 Vol. 52, No. 5 Natural Polyelectron Population Analysis RAMON M. PARRONDO, PADELEIMON KARAFILOGLOU, AND ENRIQUE SANCHEZ MARCOS.... 1127 Evaluation of Cross Sections for X-ray and High-Energy Electron Scattering from Molecular Systems JIAHU WANG AND VEDENE H. SMITH, JR. ................. 1145 Quantum Mechanical Valence Study of a Bond-Breaking--Bond- Forming Process in Triatomic Systems ROMAN F. NALEWAJSKI, SEBASTIAO J. FORMOSINHO, ANTONIO J. C. VARANDAS, AND JANUSZ MROZEK ................. 1153 Quantum Chemical Simulations of Hole Self-Trapping in Semi-Ionic Crystals L. KANTOROVICH, A. STASHANS AND E. KOTOMIN, AND P. W. M. JACOBS ......... 1177 Improved Tight-Binding Method V. A. TELEZHKIN AND A. A. RAFALOVICH ................. 1199 Two Types of Kramers Rate Equations for Reactions in Condensed Media S. G. CHRISTOV ................. 1219 The Coordination Chemistry of the Catalytic Zinc Ion in Alcohol Dehydrogenase Studied by Ab Initio Quantum Chemical Calculations ULF RYDE ................. 1229 Announcement ................. 1245 Announcement International Academy of Quantum Molecular Science ................. 1247 Quantum Chemistry Dec. 1994 Vol. 52, No. 6 Fast and Stable Algorithm for the Analytical Computation of Two- Center Coulomb and Overlap Integrals over Slater-Type Orbitals W. HIERSE AND P. M. OPPENEER* ................. 1249 Lower and Upper Bounds of the Energy Spectrum for Potentials with Multiminima PETER ZITNAN ................. 1267 Extrapolation of Real-Space Quantum Chemical Calculations From Finite-Size Super Cells to the Ideal Infinite System. I. Theory V. NOLTING AND W. S. VERWOERD ................. 1273 Extrapolation of Real-Space Quantum Chemical Calculations from Finite-Size Super Cells to the Ideal Infinite System. II. Application to One-Dimensional Polymers V. NOLTING AND W. S. VERWOERD ................. 1287 On a Generalized Kepler--Coulomb System: Interbasis Expansions M. KIBLER, L. G. MARDOYAN, AND G. S. POGOSYAN ................. 1301 Role of Tunneling of Hydrogen in Photoenolization of a Ketone DEBASIS SENGUPTA AND A. K. CHANDRA ................. 1317 Spectroscopic Properties and Potential Energy Curves of Some Low -Lying Electronic States of AlO, AlO^{+}, LaO, and LaO^{+}: An Ab Initio CASSCF Study* ANTONIO MARQUEZ, MARIA JOSE CAPITAN, JOSE ANTONIO ODRIOZOLA, AND JAVIER FERNANDEZ SANZ ................. 1329 X-Ray Scattering by Water Molecules Studied by Using Synchrotron Radiation HIROSHI TAKEUCHI, MAKOTO NAKAGAWA, TAKAYUKI SAITO, TORU EGAWA, KIYOSHI TANAKA, SHIGEHIRO KONAKA, AND TOSHIYUKI MITSUHASHI ........ 1339 A Semiclassical Density Functional Evaluation of the Smoothly Varying Part of the Hartree--Fock Binding Energy in Atoms YA. I. DELCHEV, R. L. PAVLOV, K. A. PAVLOVA, L. P. MARINOVA, AND JEAN MARUANI ................. 1349 Erratum J. MEYER* ................. 1369 Volume Title Page ................. 1373 Subject Index to Volumes 51 and 52 ................. 1375 Volume Contents ................. 1381 Author Index to Volumes 51 and 52 ................. 1397 Diskette Submission Instructions ................. I