http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
1 online resource (xiv, 619 pages) : illustrations
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.
Front Cover; Reaction Rate Theory and Rare Events; Copyright; Contents; Preface; 1 Introduction; 1.1 Motivation for this book; 1.2 Why are rare events important?; 1.3 The role of computation and simulation; Quantitative rate predictions; Two types of kinetic trends, two different applications; In silico experiments; Mechanistic hypothesis testing; 1.4 Polemics; Units; On the value of results that disagree with experiment; Quests of questionable value; On the proliferation and testing of new methods; On corrections to transition state theory; On science priority and impact metrics.
5.4 Diffusion control for irregularly shaped reactants Exercises; References; 6 Collision theory; 6.1 Hard spheres: Trautz and Lewis; Collision theory for atom exchange reactions; 6.2 Cross sections and rate constants; Collision theory for atom exchange reactions; Exercises; References; 7 Potential energy surfaces and dynamics; 7.1 Molecular potential energy surfaces; 7.2 Atom-exchange reactions; 7.3 Mass weighted coordinates and normal modes; 7.4 Features of molecular potential energy surfaces; 7.5 Reaction path Hamiltonian; 7.6 Empirical valence bond models; 7.7 Disconnectivity graphs.
Exercises References; 8 Saddles on the energy landscape; 8.1 Newton-Raphson; 8.2 Cerjan-Miller algorithm; 8.3 Partitioned-Rational Function Optimization; 8.4 The dimer method; 8.5 Reduced landscape algorithms; 8.6 Coordinate driving; 8.7 Nudged elastic band; Exercises; References; 9 Unimolecular reactions; 9.1 Lindemann-Christiansen mechanism; 9.2 Hinshelwood and RRK theories; Rice-Ramsperger-Kassels theory; 9.3 RRKM theory; 9.4 Transition state theory from RRKM theory; Exercises; References; 10 Transition state theory; 10.1 Foundations.
Includes bibliographical references and index.