Introduction to Molecular Dynamics and Chemical Kinetics

  • ID: 2180942
  • Book
  • 200 Pages
  • John Wiley and Sons Ltd
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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
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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.


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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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