Table Of Content

International Journal of QUANTUM CHEMISTRY Contents for Volume XX XIX, 1991, Nos. 1-6 Issue No. 1, January 1991 Editorial I fa Baa Rl a a ee Al a a a AE tae ale 1 Some Current Problems in Quantum Chemistry as Described by Their Key Words and the International Journal of Quantum Chemistry EE sd 6dk dpced eens CARER EEA SONANS ose ba eeoNed oes 3 Transferability of the Electronic Structure Characteristics of Saturated Molecules Pe PCIE ED SURI oe ods rcccccensecceresnessoesess 11 Point Group Symmetry and Cartesian Force Constant Redundancy cin ioe whawseciandebibdare cseebe beeae kweoavhsex s 19 An Intermediate Neglect of Differential Overlap Model for Second-Row Transition Metal Species W. P. Anderson, T.R. Cundari, and M.C. Zerner ............000005 31 The Fate of the Dry Electron—A Preliminary Investigation SE ecko neRitanegk bebe nde sevekereewnedesess 47 Topological Analysis of Eigenvalues of Particle in One- and Two- Dimensional Simple Quantal Systems: Net Sign Approach Re fe SL a eee Ree er 59 Transition Properties from Multiple Scattering X-Alpha Calculations: A Study of NO, S.T. Howard, J. P. Huke, I.W. Parsons, and S. J. Till Excited and Ionized States of RuO, and OsO, Studied by SAC and SAC-CI Theories rn cee tebe deb biebdedeeerhaeeeaedetwee e 93 A Non-Local Pseudopotential in the FSGO Model: Study of Some Organometallic Systems S. Kaur and N. K. Ray International Journal of QUANTUM CHEMISTRY Contents for Volume XX XIX, 1991, Nos. 1-6 Issue No. 1, January 1991 Editorial I fa Baa Rl a a ee Al a a a AE tae ale 1 Some Current Problems in Quantum Chemistry as Described by Their Key Words and the International Journal of Quantum Chemistry EE sd 6dk dpced eens CARER EEA SONANS ose ba eeoNed oes 3 Transferability of the Electronic Structure Characteristics of Saturated Molecules Pe PCIE ED SURI oe ods rcccccensecceresnessoesess 11 Point Group Symmetry and Cartesian Force Constant Redundancy cin ioe whawseciandebibdare cseebe beeae kweoavhsex s 19 An Intermediate Neglect of Differential Overlap Model for Second-Row Transition Metal Species W. P. Anderson, T.R. Cundari, and M.C. Zerner ............000005 31 The Fate of the Dry Electron—A Preliminary Investigation SE ecko neRitanegk bebe nde sevekereewnedesess 47 Topological Analysis of Eigenvalues of Particle in One- and Two- Dimensional Simple Quantal Systems: Net Sign Approach Re fe SL a eee Ree er 59 Transition Properties from Multiple Scattering X-Alpha Calculations: A Study of NO, S.T. Howard, J. P. Huke, I.W. Parsons, and S. J. Till Excited and Ionized States of RuO, and OsO, Studied by SAC and SAC-CI Theories rn cee tebe deb biebdedeeerhaeeeaedetwee e 93 A Non-Local Pseudopotential in the FSGO Model: Study of Some Organometallic Systems S. Kaur and N. K. Ray Issue No. 2, February 1991 The Rapid Estimate of a Gauss Integral Bi SE EE i 6 6 oa he iced dndccenesedéewem Monohydration Selectivity Mechanism of Alkali Cations in the Potassium Channel of Excitable Biomembranes A. a. Raviev Gnd A.A. GyeRINGY 66k oe hind io cacdiacnsaseses Band Structure and Electronic Properties of Lithium Azide (LiN;) BE; DE RE. visio vcs CRS LL ateeu. Lal eee A Comment on Classical Rainbow Angles for Atom-Atom Scattering J. .N. Murrell, L.A. Eriksson, and S§.D. Bosanac ................05- Calculations Using a Set of Evenly Spaced S-type Gaussian Functions DQ Tan dt OE 6. FR Ne ee The System of Harmonically Interacting Particles: An Exact Solution of the Quantum-Mechanical Problem M.S. Osadchii and V.V. Murakhtanov .............0ccccceceeeeees A General Treatment of Vibration-Rotation Coordinates for Triatomic Molecules Et. Se ORE TO os ood ba ccc ce eR BS A Correction to Effective Core Potentials for Transition Metals L. Fernandez Pacios and V. Botella Olcina ..............00000eeees A Study on the Electronic Spectra of Vinylpyridines and 1,2-(Dipyridyl)Ethylenes. Molecular Orbital Calculations R. Abu-Eittah, M. M. Hamed, and A. A. Mohamed Book Review Quantum Chemistry: Basic Aspects, Actual Trends. Edited by Ramon Carbé Reviewed by P. R. Taylor ee Announcement | Issue No. 3, March 1991 I aa Rata Pi AS I har Cal AIR i NE a et nag rete aka Ie I 2 gs aa reer hs oh ited. ce ee 233 Biographical Sketch of Michael Kasha ...........ce. e.ee.ee.ee.ee.es . The Discovery of the Chemical Evolution of Singlet Oxygen. Some Current Chemical, Photochemical, and Biological Applications apm ioc ih E53 Lic Lie shea ay,O WES By ei are Uae EIR ALT 251 Dipole Moments, Transition Moments, Oscillator Strengths, Radiative Lifetimes, and Overtone Intensities for CH and CH* as Computed by Quasi-degenerate Many-Body Perturbation Theory ee I, TE Se, I I ak oe ons e cine cscicwc cee cect 269 Collision-induced Emission of O.(b'S,* — a'A,) in the Gas Phase E. H. Fink, K. D. Setzer, J. Wildt, D. A.R amsay, NE ato ar cre NN a abcde aa eie thG leilaivaewina d Waredleltle 287 Charge-Transfer Intensity in Complexes with Symmetrically Equivalent Acceptors I I cae nid eraia ed kb havanele nla kw ee aie As 299 Model Study of the Abrupt Excess-Energy Dependence of Radiationless Decay in Benzene and Azabenzenes A. L. Sobolewski, E.C. Lim, and W. Siebrand .................005. 309 A Generalization of the Method of Stimulated Emission Pumping ee I GI FI NE Seed wciiniird cin aa sinin a GiSieie bole elem sie esis 325 Quantum Chemical Calculations on Buckminsterfullerene and Related Structures. II. The Electronic Structure and Spectra of Some C,, and C,,Ca** Cages J. Feng, J. Li, Z. Li, and M.C. Zerner 331 Exciton Interactions in the Spectrum of a Dinaphthonornadiene S.J. Strickler, R.A. Cormier, and J. S. Connolly Theory of Ultrafast Time-resolved Absorption Spectroscopy eB ee Ue FD eee Polarization Propagator Calculation of Spectroscopic Properties of Molecules GEER ER. GE &3 viens nines oun The Dynamics of Equally Spaced Multilevel Model Systems A. sama; Ca: GRE TAO 6...5 53.0 ods eb dies WER Solvent Effects in Dense Gases S. P. McGlynn, U. Asaf, D. Kumar, S. Felps, K. Rupnik, ONG Ei TE ba wins cava Min ciks teaches +c edie caceedaiadh Ab Initio Simulation of Benzene Raman Intensities A.G. Ozkabak, S. N. Thakur, and L. Goodman ................++4: High-Resolution Infrared Analysis of the v;7 Band of Pyridine Y. Thiel, V.A . Walters, K.B. Wiberg, and S.D. Colson .............. Van der Waals Modulated Spectral Intensities: Application to Infrared Absorption B. Linder The Intermolecular Vibrations of the Bifurcated Water Dimer: An Ab Initio Study F. F. Muguet, G.W. Robinson, and M.-P. Bassez-Muguet Interaction Between Theory and Experiment in Molecular Core Electron Spectroscopies H. Agren FAK ees een SEN Wien bubs 098 Hhuehiddéepeeebet dio Dirac-Fock Self-Consistent Field Method for Closed-Shell Molecules with Kinetic Balance and Finite Nuclear Size A. Mohanty and E. Clementi Announcement 2 | Announcement Issue No. 4, April 1991 A Realistic Model for Curve Crossing in Diatomic Molecules J. Broeckhove and L. Lathouwers eee eee eee eee eer eee eee eee eeeeeeee Ab Initio mrp-ci Calculations for Breaking a Chemical Bond in a Molecule in a Crystal or Other Solid Environment. III. Me.N—NO, Decomposition of Dimethylnitramine in a Large Crystalline Environment D.A . Chapman, S. Roszak, P. B. Keegstra, P.C. Hariharan, J.J .K aufman, and R. S. Buenker String Model for the Rate Constant of Nonadiabatic Solvation in the Hydration Reaction of Carbon Dioxide A. Tachibana, H. Fueno, E. Tanaka, M. Murashima, M. Koizumi, and T. Yamabe Non-Local Relation Between Kinetic and Exchange Energy Densities in Hartree-Fock Theory N.H. March and R. Santamaria A Partial Recurrence Relation for Reduced Class Coefficients of the Symmetric Group J. Katriel Aromaticity Measured by Kekulé Structures G.G. Hall The Exact Form of the Pauli Potential for the Ground State of Two- and Three-Level Atoms and Ions Pe | TO eT Tee TTT Ie TTT eee ee rte 615 Improved Quadrature Methods for Three-Center Nuclear Attraction Integrals with Exponential-Type Basis Functions i. Fy EE, Powedier Grid EE: G2 GROMMBOPN oo oan cc ccc ec ccecicces 625 Book Review Structure Reports for 1988. Edited by G. Ferguson and J. Trotter Reviewed by S. Lunell Issue No. 5, May 1991 Modified Virtual Orbitals (Mvo) in Limited ci Calculations SPINES oo recs Sao te sei c ea ee aie retake ESI See 649 Approximate Separation of the Hyperradius in the Many-Particle Schrodinger Equation J. Avery, D.Z. Goodson, and D.R. Herschbach ...........0.000008: 657 Second-Order Polarization Propagator Calculations of Dynamic Dipole Polarizabilities and C, Coefficients S. P.A . Sauer, G. H. F. Diercksen, and J. Oddershede Single-Excitations-Adapted Molecular Orbitals for a Simplified Description of Electronic Excited States ECR 0 OA ean ed ee 681 Bonding in Heteronuclear Transition-Metal Diatomics: NbIr Be. Ce, © eer, Me Oe I oon ene wen bare eee 689 SC-MEH-MO Calculations on High T, Superconductors. 1: The YBa2CugO2.* Cluster in YBazCu;0, E. A. Boudreaux and E. Baxter Energy Deposition Mechanisms and Biochemical Aspects of DNA Strand Breaks by Ionizing Radiation A. Chatterjee and W. R. Holley Maximum Overlap Symmetry Orbitals C.-G. Zhan and F. Zheng Construction of Orthogonal Subspaces A. Banerjee Issue No. 6, June 199] A Calculation of the Isotropic and Anisotropic Spectral Moments of the Dipole Oscillator Strength Distribution of N2 G. H. F. Diercksen, J. Oddershede, I. Paidarova, and J.R. Sabin Electronic Aspects of LADH Catalytic Mechanism O. Tapia, R. Cardenas, J. Andres, J. Krechl, M. Campillo, and F. Colonna-Cesari MNDO Calculations on Borazine Derivatives. The Substitution of One [HNBH] Fragment for One [HCCH] Fragment in Benzene to Form the Azaborines and the Nature of the Cyclotrimer of the 1,2-Isomer S.T. Massey and R.W. Zoellner Hydrogenlike Atoms in Uniformly Charged Sphere Model of Atomic Nucleus. I. Reference Calculations of Energy Levels T. Hasegawa, N. Fujimura, and O. Matsuoka Hydrogenlike Atoms in Uniformly Charged Sphere Model of Atomic Nucleus. II. Application of Basis-Set Expansion Method O. Matsuoka, N. Fujimura, and T. Hasegawa Approximate Density Matrices and Husimi Functions Using the Maximum Entropy Formulation with Constraints R.C. Morrison and R.G. Parr Theoretical Treatment of Chemisorption Using an Ab Initio scr Green-Matrix Formalism O. Fleck and J. Ladik The Influence of the Solvent on the Conformational Energy Differences Due to the Anomeric Effect R. Montagnani and J. Tomasi Volume Title Page Subject Index to Volume XX XIX Volume Contents Author Index to Volume XX XIX