Reaction Rate Theory and Rare Events

Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events.

In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies.

Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhereGives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare eventsUses graphics and explicit examples to explain concepts Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

1. Introduction 2. Chemical equilibrium 3. Rate laws 4. Catalysis 5. Diffusion control 6. Collision theory 7. Potential energy surfaces and dynamics 8. Saddles on the energy landscape 9. Unimolecular reactions 10. Transition state theory 11. Landau free energies and restricted averages 12. Tunneling 13. Reactive flux 14. Discrete stochastic variables 15. Continuous stochastic variables 16. Kramers theory 17. Grote-Hynes theory 18. Diffusion over barriers 19. Transition path sampling 20. Reaction coordinates and mechanisms 21. Nonadiabatic reactions 22. Free energy relationships