Introduction to Molecular Dynamics and Chemical Kinetics - Hardcover

Billing, Gert Due; Mikkelsen, Kurt V.

Hardcover

ISBN 10: 0471127396 ISBN 13: 9780471127390

Publisher: Wiley-Interscience, 1996

Synopsis

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.

About this title

From the Back Cover

The most complete introduction available to molecular dynamics and the calculation of rate of reaction

This unique textbook provides a unified treatment of molecular reaction dynamics and chemical kinetics in the gas phase, on surfaces, and in solution. It goes beyond the standard textbook topics related to reactions to include concepts from molecular dynamics calculations as well as methods for treating reactions in solution.

Featuring a thorough mathematical presentation that fosters understanding and mastery of all topics covered, Introduction to Molecular Dynamics and Chemical Kinetics:
* Covers all the basic concepts and practices related to mathematical model systems used to calculate probability for chemical reactions
* Provides complete theoretical discussions, including areas of Kramers' theory and Marcus theory dealing with reactions in solutions
* Introduces an innovative system of molecular units for molecular dynamics calculations--provides conventional units as well
* Describes all mathematical derivations necessary for obtaining formulas
* Uses numerous exercises to clarify both the derivations in the text and the effects being studied
* Explains how to solve the exercises in its appended "Answers" section
* Includes special appendices that summarize background information needed to perform required mathematical calculations and understand relevant theories

About the Author

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.

Edition details

• Publisher: Wiley-Interscience
• Publication date: 1996
• ISBN 10: 0471127396
• ISBN 13: 9780471127390
• Binding: Hardcover
• Language: English
• Edition number: 1
• Number of pages: 200