Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Second Edition

Niels E. Henriksen and Flemming Y. Hansen

Oxford Graduate Texts

Unique graduate-level introduction with attention to basic concepts
Comprehensive discussion of basic theories of reaction dynamics in gas phase and of theories of condensed-phase dynamics
Detailed presentation of transition-state theory
Wide range of examples and end-of-chapter problems

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New to this Edition:

New end-of-chapter problems are added
Updated description of adiabatic and non-adiabatic electron-nuclear dynamics
Expanded discussion of classical two-body models of chemical reactions including the Langevin model
Added material on quantum tunnelling and its implementation in Transition-State Theory
Better defined description of the Born and Onsager models for solvation

Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Second Edition

Niels E. Henriksen and Flemming Y. Hansen

Description

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. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects.

Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed 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 chemical problems.

The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Second Edition

Niels E. Henriksen and Flemming Y. Hansen

Oxford Graduate Texts

1:Introduction
PART I: Gas-phase dynamics
2:From microscopic to macroscopic descriptions
3:Potential energy surfaces
4:Bimolecular reactions, dynamics of collisions
5:Rate constants, reactive flux
6:Bimolecular reactions, transition-state theory
7:Unimolecular reactions
8:Microscopic interpretation of Arrhenius parameters
PART II: Condensed-phase dynamics
9:Introduction to condensed-phase dynamics
10:Static solvent effects, transition-state theory
11:Dynamic solvent effects, Kramers theory and beyond
PART III: Appendices
Appendix A:Adiabatic and non-adiabatic electron-nuclear dynamics
Appendix B:Statistical mechanics
Appendix C:Microscopic reversibility and detailed balance
appendix D:Cross-sections in various frames
appendix E:Internal kinetic energy, Jacobi coordinates
Appendix F:Small-amplitude vibrations, normal-mode coordinates
Appendix G:Quantum mechanics
Appendix H:An Integral
Appendix I:Dynamics of random processes
Appendix J:Multidimensional integrals, Monte Carlo method

Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Second Edition

Niels E. Henriksen and Flemming Y. Hansen

Oxford Graduate Texts

Author Information

Niels E. Henriksen, Department of Chemistry, Technical University Denmark, and Flemming Y. Hansen, Department of Chemistry, Technical University of Denmark

Niels Engholm Henriksen holds a Ph.D. in chemical physics from the Technical University of Denmark and a D.Sc. from the University of Copenhagen. After his postdoctoral work in the United States with E.J. Heller, he became a senior research scholar at the University of Copenhagen. Since 1991, NEH has been affiliated with the Technical University of Denmark. His research interests cover various aspects of theoretical molecular reaction dynamics including femtochemistry.

Flemming Yssing Hansen has a Ph.D. in physical chemistry from the Technical University of Denmark. From 1973-2012 he held a position as associate professor in physical chemistry at the Technical University of Denmark and served during that time a 15 year period as chairman of the Department of Physical Chemistry. Since 2012, he has held an emeritus position at the Department of Chemistry, the Technical University of Denmark. He has spent extensive time in Chile and USA as a visiting professor at various universities and was appointed as adjunct professor in Physics at the University of Missouri-Columbia. His research interests cover a wide range of aspects within thermodynamics, statistical mechanics, quantum mechanics and molecular dynamics simulations.

Theories of Molecular Reaction Dynamics

The Microscopic Foundation of Chemical Kinetics

Second Edition

Niels E. Henriksen and Flemming Y. Hansen

Oxford Graduate Texts

Reviews and Awards

"I strongly recommend this book to graduate students, instructors, and anyone working or interested in the field. The book can also be an excellent complement to other physical chemistry courses. This book is a fantastic resource. I will definitely use it as a learning and reference material for myself and for my research group." - Pedro H. C. Camargo, Department of Chemistry, University of Helsinki, Journal of Materials Science

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

"This book is a comprehensive monograph on all the aspects of the molecular reaction dynamics and is useful for all the specialists in physico-chemical and chemical fields." - Corina Cernatescu, IASI Polytechnic Magazine