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Introduction to Molecular Dynamics and Chemical Kinetics

ISBN: 978-0-471-12739-0
200 pages
February 1996
Introduction to Molecular Dynamics and Chemical Kinetics (0471127396) cover image
The first text to cover both molecular reaction dynamics and chemical kinetics and their respective theories in a single source. After introductory material, the monograph goes on to cover interaction potentials; relative motion and the collisional approach for chemical reaction in the gas phase; partition functions; transition state theory; unimolecualr reactions; molecular reactions calculations; non-adiabatic transitions; surface kinetics; chemical reactions in solution; energetic changes in solvating a molecule; transition state theory in solution; models for diffusion; Kramers' theory of viscosity of solvent in chemical reactions; and electronic transfer reactions in solution. Also includes problems and solved exercises.
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Interaction Potentials.

Relative Motion.

Collisional Approach.

Partition Functions.

Transition State Theory.

Generalized Transition State Theory.

Theory for Unimolecular Reactions.

Classical Dynamics.

Nonadiabatic Transitions.

Surface Kinetics.

Chemical Reactions in Solution.

Energetic Aspects of Solvent Effects on Solutes.

Models for Chemical Reactions in Solution.

Kramers' Theory.

The Classical Model of Electron Transfer Reactions in Solution.

Appendices.

Index.
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GERT D. BILLING is Professor of Theoretical Chemistry at the University of Copenhagen. He serves as referee and sits on the editorial boards of numerous professional journals and has been a visiting professor at numerous universities and research institutes worldwide. Professor Billing is author or coauthor of over 200 published papers and 150 conference presentations.
KURT V. MIKKELSEN is Associate Professor in the Department of Chemistry, Århus University, Denmark. He has been an invited lecturer at dozens of universities and conferences in Europe and the United States, and has published 60 papers in international journals.
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  • Provides complete theoretical discussions, including areas of Kramer's Theory and Marcus' Theory dealing with reactions in solutions.
  • Introduces an innovative system of molecular units for molecular dynamics calculations, and provides conventional units as well.
  • Features a thorough, mathematical presentation that fosters understanding and mastery of all topics covered.
  • Explains how to solve the exercises in its appended "Answers" section.
  • Includes special appendices that summarize background information needed to perform required mathematical calculationsand understand relevant theories.
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