紀伊國屋書店

Full Description

Reviews current methods of computation in electronic structure and its use in describing various aspects of physical chemistry. The book is aimed at first year graduate students, college seniors considering graduate study and researchers who want to acquire a wider knowledge of this field.

Contents

Volume 1: The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics (H F Schaefer III et al); Multiconfigurational Second-Order Perturbation Theory (K Andersson & B 0 Roos); Direct Methods in Electronic Structure Theory (J Almlof ); Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation (B Hess et al.); Theoretical Studies of Fullerenes (G E Scuseria); Main Group Organometallic Chemistry - Bonding Structure and Reactivity (M S Gordon); The Analytic Gradient Method for Configuration Interaction Wave Functions (R Shepard); Geometry Optimization on Potential Energy Surfaces (H B Schlegel); The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems - Variational Calculations Using the Complex Kohn Method (T N Rescigno et al); Exact Expansion Methods for Atomic Hydrogen in an External Electrostatic Field - Divergent Perturbation Series, Borel Summability, Semiclassical Approximation and Expansion of Photoionization Cross Section Over Resonance Eigenvalues (H J Silverstone); Electronic Structure Aspects of Nonadiabatic Processes in Volume 2: Gaussian Basis Sets and Molecular Integrals (T Helgaker & P Taylor); Time Dependent Response Theory with Applications to Self Consistent Field and Multiconfiguration Self Consistent Field Wave Functions (J. Olsen & P Jorgensen); Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques (K Raghavachari & L A Curtiss); Exchange-Correlation Approximations in Density-Functional Theory (A D Becke); Coupled Cluster Theory - An Overview of Recent Developments (P J Bartlett); Pseudospectral Methods Applied to the Electron Correlation Problem (T J Martinez & E A Carter); Quasidegenerate Perturbation Theory Using Effective Hamiltonians (M Hoffmann); Analytical Derivative Techniques and the Calculation of Vibrational Spectra (P Pulay); Applications of Molecular Structure Methods to Problems in Astrochemistry (K P Kirby); The Application of Ab Initio Electronic Structure Calculations to Molecules Containing Transition Metal Atoms (C W Bauschlicher Jr et al); Studies of Electron Molecule Collisions on Massively Parallel Computers (C Winstead & V McKoy).Polyatomic Systems ( D R Yarkony).