Modern Methods for Multidimensional Dynamics Computations in Chemistry

by Thompson, Donald L.

• ISBN13: 9789810233426
• ISBN10: 9810233426
• Format: Hardcover
• Copyright: 1998-03-01
• Publisher: WORLD SCIENTIFIC PUB CO INC

Summary

A collection of the key theoretical techniques available for treating chemistry problems which involve many degrees of freedom. Covers both basic theory and practical methods, established and evolving methods, and esoteric and general subjects.

Table of Contents

Preface	vii
Computational Methods for Polyatomic Bimolecular Reactions	1	(33)
George C. Schatz
Marc Ter Horst
Toshiyuki Takayanagi
Nonadiabatic Dynamics	34	(39)
John C. Tully
Methods for Gas-Surface Scattering	73	(28)
Bret Jackson
Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena	101	(42)
I. Benjamin
Direct Dynamics Simulations of Reactive Systems	143	(47)
Kim Bolton
William L. Hase
Gilles H. Peslherbe
Mapping Multidimensional Intramolecular Dynamics Using Frequency Analysis	190	(11)
Jan von Milczewski
T. Uzer
Quantum Generalized Langevin Equation Approach to Multidimensional Dynamics	201	(37)
H. Keith McDowell
Quantum Molecular Dynamics Simulations of Processes in Large Clusters: Methods and Applications	238	(28)
R. B. Gerber
P. Jungwirth
E. Fredj
A. Y. Rom
Theoretical Investigations of Chemical and Physical Processes Under Matrix Isolation Conditions	266	(89)
Lionel M. Raff
Macromolecular Dynamics	355	(29)
R. V. Stanton
J. L. Miller
P.A. Kollman
Molecular Dynamics Simulations of Carbohydrate Solvation	384	(17)
J. W. Brady
Computational Simulation and Modeling of Molecular-Based Materials	401	(71)
Bobby G. Sumpter
Robert E. Tuzun
Donald W. Noid
Molecular Simulation of Detonation	472	(57)
Betsy M. Rice
Monte Carlo Methods in Chemistry: A Tutorial	529	(51)
J.D.Doll
David L. Freeman
Monte Carlo Methods for Rate Processes	580	(38)
Alison J. Marks
Testing the Accuracy of Practical Semiclassical Methods: Variational Transition State Theory with Optimized Multidimensional Tunneling	618	(95)
Thomas C. Allison
Donald G. Truhlar
A Multidimensional Semiclassical Approach for Treating Tunneling Within Classical Trajectory Simulations	713
Yin Guo
Donald L. Thompson