Modern Methods for Multidimensional Dynamics Computations in Chemistry

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World Scientific, Jan 1, 1998 - Science - 737 pages
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This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.

The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other "novices" who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.

  

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Contents

Nonadiabatic Dynamics
34
Methods for GasSurface Scattering
73
Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena
101
Direct Dynamics Simulations of Reactive Systems
143
Mapping Multidimensional Intramolecular Dynamics Using
190
Quantum Molecular Dynamics Simulations of Processes in Large
238
Theoretical Investigations of Chemical and Physical Processes
266
Macromolecular Dynamics
355
Molecular Dynamics Simulations of Carbohydrate Solvation
384
Computational Simulation and Modeling of MolecularBased Materials
401
Molecular Simulation of Detonation
472
A Tutorial
529
Monte Carlo Methods for Rate Processes
580
Variational
618
A Multidimensional Semiclassical Approach for Treating Tunneling
713
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About the author (1998)

Thompson is from Oklahoma State University

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