Introduction -- Chemical equilibrium -- Rate laws -- Catalysis -- Diffusion control -- Collision theory -- Potential energy surfaces and dynamics -- Saddles on the energy landscape -- Unimolecular reactions -- Transition state theory -- Landau free energies and restricted averages -- Tunneling -- Reactive flux -- Discrete stochastic variables -- Continuous stochastic variables -- Kramers theory -- Grote-Hynes theory -- Diffusion over barriers -- Transition path sampling -- Reaction coordinates and mechanisms -- Nonadiabatic reactions -- Free energy relationships.
Summary:
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.
This resource is supported by the Institute of Museum and Library Services under the provisions of the Library Services and Technology Act as administered by State Library of Iowa.