# Theories of Molecular Reaction Dynamics

## The Microscopic Foundation of Chemical Kinetics

Niels E. Henriksen ; Flemming Y. Hansen

«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.»

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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.

«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.»

«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.»

«A topic of fundamental importance in physical chemistry and chemical physics.»

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

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.