Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Paperback | June 15, 2012

byNiels E. Henriksen, Flemming Y. Hansen

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This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemicalreactions. The style is highly systematic with attention to basic concepts and clarity of presentation.Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailedpresentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemicalproblems.

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This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemicalreactions. The style is highly systematic with atten...

Niels Engholm Henriksen is Associate Professor in the Department of Chemistry at the Technical University of Denmark.He has a Ph.D. in chemical physics from the Department of Chemistry, Technical University of Denmark (1987), D.Sc. University of Copenhagen (1994). Assoc. Professor, Department of Chemistry, Technical University of Denma...
Format:PaperbackDimensions:392 pages, 9.69 × 6.73 × 0.07 inPublished:June 15, 2012Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199652759

ISBN - 13:9780199652754

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Table of Contents

1. IntroductionI Gas -Phase Dynamics2. From microscopic to macroscopic descriptions3. Potential energy surfaces4. Bimolecular reactions, dynamics of collisions5. Rate constants, reactive flux6. Bimolecular reactions, transition-state theory7. Unimolecular reactions8. Microscopic interpretation of Arrhenius parametersII Condensed-Phase Dynamics9. Introduction to condensed-phase dynamics10. Static solvent effects, transition-state theory11. Dynamic solvent effects, Kramers theoryIII AppendicesA. Statistical MechanicsB. Microscopic reversibility and detailed balanceC. Cross sections in various framesD. Classical mechanics, coordinate transformationsE. Small vibrations and normal mode coordinatesF. An integralG. Dynamics of random processesH. Multidimensional integrals, Monte Carlo method

Editorial Reviews

"A topic of fundamental importance in physical chemistry and chemical physics." --Jonathan Connor, University of Manchester