Quantum chemistry : basic aspects, actual trends : proceedings of an International Workshop on Quantum Chemistry, Girona, Spain, 13-18 June 1988
著者
書誌事項
Quantum chemistry : basic aspects, actual trends : proceedings of an International Workshop on Quantum Chemistry, Girona, Spain, 13-18 June 1988
（Studies in physical and theoretical chemistry, 62）
Elsevier , Distributors for the U.S. and Canada, Elsevier Science Pub. Co., 1989
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注記
Includes bibliographical references
内容説明・目次
内容説明
This international workshop on quantum chemistry brought together some of the world's best research workers in the field. Their papers address classical quantum chemical concepts as well as the newest aspects and trends, and describe quantum chemical applications to a large variety of problems.
目次
- (Due to limitations of space, only a selection from the 40 papers presented in the book is listed below). A Selection of the Contents: The use of inner projections and rational approximations in the future of quantum chemistry (P.-O. Lowdin). Notes of time-dependent properties and linear response (R. McWeeny). A project for the development of a computational system, based on PC-compatible computers to be used in quantum chemistry teaching and research (R. Carbo, B. Calabuig). The three theorems of the Hartree-Fock theory and their extensions (G. Berthier). Open-shell state parameters for symmetry degenerate orbital systems (L. Domingo, J.I. Burgos). The general MCSCF method with full symmetry reduction (C.C.J. Roothaan). Numerical MCSCF procedures for the study of atomic structures (C. Froese Fischer). Gradient theory
- its application to the extended Hartree-Fock method (N.C. Handy, J.E. Rice). Analytic energy second derivatives for unrestricted Hartree-Fock wave-functions with an applied uniform electric field: application to the field-perturbed structure and harmonic frequencies of radicals (M. Duran et al.). Use of perturbative corrections in MRD-CI treatments and comparison with full CI benchmark results (R.J. Buenker et al.). The electric dipole function of CO + (S.J. Cole, R.J. Bartlett). Symmetric group approach to theory of many-electron systems: several non-standard applications (J. Karwowski). Spin-adapted-reduced Hamiltonian theory: some applications (C. Valdemoro). Pseudopotential study of rare earth compounds (M. Dolg et al.). Perturbation theory of relativistic effects (W. Kutzelnigg). A general SCF method for excited states: molecular applications (R. Colle et al.). State-specific theory of quantum chemistry (C.A. Nicolaides). On the existence of a quadruplet ground state for the BO 2 and AlO 2 molecules (F. Arnau et al.). A theoretical approach to the C 2 H 4 + + C 2 H 4 gas phase ion-molecule reaction: potential energy surface and RRKM study (M. Gilibert et al.). General regularities in the electronic structure of small metal clusters (V. Bonacic-Koutecky et al.). Non-dynamic correlation effects in bimetallic complexes (M. Benard). The molecular orbital cluster model of the adsorbate-surface chemical bond (P.S. Bagus et al.). Directional and two-dimensional electron momentum density in solid vanadium (N.C. Bacalis, N.I. Papanicolaou). Charge density waves in inorganic solids (E. Canadell, M.-H. Whangbo). Molecular graphics as a tool for modelling nucleophilic and electrophilic reactions in organometallic chemistry (J. Weber et al.). Effects of macromolecular environments on proton transfer processes: the calculation of polarization (G.A. Mercier, Jr. et al.).
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