Dynamics of Molecules and Chemical Reactions  book cover
1st Edition

Dynamics of Molecules and Chemical Reactions

Edited By

Robert Wyatt

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ISBN 9780824795382
Published June 27, 1996 by CRC Press
704 Pages

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Book Description

Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.

Table of Contents

Spectra, rates, and intranolecular dynamics; quantum mechanical studies of molecular spectra and dynamics; picturing quantized intranolecular vibrational energy flow: action diffusion, localization, and scaling; canonical Van Vleck perturbation theory and its application to studies of highly vibrationally excited states of polyatomic molecules;; quantum molecular dynamics on grids; time-dependent quantum dynamics for gas-phase and gas-surface reactions; new methods for use in scattering calculations: the spectral projection method and the stabilization method; time-independent wave-packet-distributed approximating functional approach to quantum dynamics; computational spectroscopy of the transition state theory: rigorous quantum approaches for determining chemical reaction rates; the geometric phase in reaction dynamics; nondiabatic transitions: beyond Born-Oppenheimer; application of semiclassical dynamics to chemical reactions; nonlinear classical dynamics and unimolecular reactions; the classical trajectory approach to reaction dynamics; theory of activated rate processes.

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