Diffusion Controlled Reaction Rates

Diffusion Controlled Reaction Rates

The Mechanisms of Fast Reactions in Solution

Published a few years after the author's death, this volume is a sequel to his 1964 book, Fast Reactions in Solution; the material is entirely new, extending investigation beyond now well-established fast-reaction techniques to consider their contribution to understanding events on the molecular scale. After an introductory chapter on origins, methods, mechanisms, and rate constants, coverage includes the rates of diffusion-controlled reactions, mathematical theory of diffusion, flash photolysis techniques, fluorescence quenching, Marcus theory involving proton-transfer and group-transfer reactions in solutions, and electron-transfer reactions. Annotation copyrighted by Book News, Inc., Portland, OR.

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 elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses 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