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

## Niels E. Henriksen and Flemming Y. Hansen

### Abstract

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 chemical reactions. 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 ... More

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 chemical reactions. 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 first part of the book is on gas-phase dynamics and it features a detailed presentation of reaction cross-sections and their relation to a quasi-classical as well as a quantum mechanical description of the reaction dynamics on a potential energy surface. Direct approaches to the calculation of the rate constant that bypasses the detailed state-to-state reaction cross-sections are presented, including transition-state theory, which plays an important role in practice. The second part gives a comprehensive discussion of basic theories of reaction dynamics in condensed phases, including Kramers and Grote–Hynes theory for dynamical solvent effects. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The book has nine appendices with useful details, e.g. on statistical mechanics including the Boltzmann distribution, quantum mechanics, stochastic dynamics and various coordinate transformations including normal-mode and Jacobi coordinates.

*Keywords: *
elementary reactions,
quantum dynamics,
potential energy surface,
Boltzmann distribution,
cross-sections,
rate constant,
transition-state theory,
Kramers theory,
Grote-Hynes theory

### Bibliographic Information

Print publication date: 2008 |
Print ISBN-13: 9780199203864 |

Published to Oxford Scholarship Online: January 2010 |
DOI:10.1093/acprof:oso/9780199203864.001.0001 |

### Authors

#### Affiliations are at time of print publication.

Niels E. Henriksen, *author*

Department of Chemistry, Technical University of Denmark, Lyngby

Flemming Y. Hansen, *author*

Department of Chemistry, Technical University of Denmark, Lyngby

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