Theories of Molecular Reaction Dynamics

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 book features a detailed presentation 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 chemical problems.1. Introduction ; 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 ; II CONDENSED-PHASE DYNAMICS ; 9. Introduction to condensed-phase dynamics ; 10. Static solvent effects, transition-state theory ; 11. Dynamic solvent effects, Kramers theory ; III APPENDICES ; A. Statistical Mechanics ; B. Microscopic reversibility and detailed balance ; C. Cross sections in various frames ; D. Classical mechanics, coordinate transformations ; E. Small vibrations and normal mode coordinates ; F. An integral ; G. Dynamics of random processes ; H. Multidimensional integrals, Monte Carlo method