Theories of Molecular Reaction Dynamics

This book describes how chemical reactions take place at the atomic level and how one can calculate the rate of such reactions. The book features a systematic and comprehensive presentation of the subject with a wide range of examples and end-of-chapter problems.

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.

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