rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Reaction rate theory and rare events
  name:
    name part: Peters, Baron
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: ScienceDirect (Online service)
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: ne
    date issued: 2017
    copyright date: 2017
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (xiv, 619 pages) : illustrations
  abstract: 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.
  table of contents: 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.
  table of contents: 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.
  table of contents: 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.
  note: Baron Peters.
  note: Includes bibliographical references and index.
  subject:
    topic: Chemical kinetics
  subject:
    topic: Chemical reactions
  subject:
    topic: Catalysis
  subject:
    topic: Catalysis
  subject:
    topic: Cinétique chimique
  subject:
    topic: Catalyse
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Physical & Theoretical
  subject:
    topic: Chemical reactions
  subject:
    topic: Catalysis
  subject:
    topic: Chemical kinetics
  subject:
    topic: Science
  classification: QD502 .P48 2017eb
  classification: 541.394
  related item:
    title info:
      title: Reaction rate theory and rare events
    name:
      name part: Peters, Baron.
    origin info:
      publisher: Amsterdam : Elsevier, [2017]
    identifier: (DLC) 2017301326
    identifier: (OCoLC)969963116
  identifier: 9780444594709
  identifier: 0444594701
  identifier: 0444563490
  identifier: 9780444563491
  identifier: 2017301326
  identifier: 9780444594709 Ingram Content Group
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: N$T
    record creation date: 170324
    record change date: 20260327151824.3
    record identifier: in00005761740
    language of cataloging:
      language term: eng