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Reaction Rate Theory and Rare Events
A comprehensive book on reaction rate theory, including its simulation methods, recent developments, and examples of real applications
Baron Peters (Author)
9780444563491, Elsevier Science
Hardback, published 22 March 2017
634 pages, Approx. 100 illustrations
23.4 x 19 x 3.5 cm, 1.46 kg
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.
1. Introduction2. Chemical equilibrium3. Rate laws4. Catalysis5. Diffusion control6. Collision theory7. Potential energy surfaces and dynamics8. Saddles on the energy landscape9. Unimolecular reactions10. Transition state theory11. Landau free energies and restricted averages12. Tunneling13. Reactive flux14. Discrete stochastic variables15. Continuous stochastic variables16. Kramers theory17. Grote-Hynes theory18. Diffusion over barriers19. Transition path sampling20. Reaction coordinates and mechanisms21. Nonadiabatic reactions22. Free energy relationships
Subject Areas: Chemical engineering [TDCB], Thermochemistry & chemical thermodynamics [PNRW]
