Theory and Application of Quantum Molecular Dynamics

Theory and Application of Quantum Molecular Dynamics

by John Zeng Hui Zhang, John Z.H. Zhang, John Zeng Zhang
     
 

ISBN-10: 9810233884

ISBN-13: 9789810233884

Pub. Date: 11/28/1997

Publisher: World Scientific Publishing Company, Incorporated

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark…  See more details below

Overview

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.

Read More

Product Details

ISBN-13:
9789810233884
Publisher:
World Scientific Publishing Company, Incorporated
Publication date:
11/28/1997
Edition description:
New Edition
Pages:
366

Table of Contents

Preface
1Separation of Electronic and Nuclear Motions1
2Ab initio Theory for Electrons13
3Rovibrational Motions of Molecules27
4Fundamental Theory of Quantum Scattering59
5Time-Independent Approach to Reactive Scattering107
6Time-Dependent Approach to Reactive Scattering145
7State-to-State Reactive Scattering179
8Dynamics of Chemical Reactions201
9Photon Induced Molecular Processes223
10Molecular Reactions on Surfaces265
11Semiclassical Descriptions of Quantum Mechanics285
App. AOrthogonal Polynomials and Special Functions315
App. BGaussian Quadrature325
App. CClebsch-Gordon Coefficients329
App. DSpace-Fixed and Body-Fixed Frames333
Bibliography345
Index359

Read More

Customer Reviews

Average Review:

Write a Review

and post it to your social network

     

Most Helpful Customer Reviews

See all customer reviews >