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Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics

Niels Engholm Henriksen Flemming Yssing Hansen

Oxford Oxford University Press 2008

Localização: CQ - Conjunto das Químicas    (541.39 H519t ) e outros locais(Acessar)

  • Título:
    Theories of molecular reaction dynamics the microscopic foundation of chemical kinetics
  • Autor: Niels Engholm Henriksen
  • Flemming Yssing Hansen
  • Assuntos: Molecular dynamics; REAÇÕES QUÍMICAS; DINÂMICA; FÍSICA MOLECULAR; Chemical reaction, Conditions and laws of; Reaktionsdynamik
  • Notas: Includes bibliographical references and index
  • Descrição: Introduction -- Nuclear dynamics: the Schrödinger equation -- Thermal equilibrium: the Boltzmann distribution -- PART I GAS-PHASE DYNAMICS -- From microscopic to macroscopic descriptions -- Cross-sections and rate constants -- Thermal equilibrium -- Potential energy surfaces -- The general topology of potential energy surfaces -- Molecular electronic energies, analytical results -- Bimolecular reactions, dynamics of collisions -- Quasi-classical dynamics -- Quantum dynamics -- Rate constants, reactive flux -- Classical dynamics -- Quantum dynamics -- Bimolecular reactions, transition-state theory -- Standard derivation -- A dynamical correction factor -- Systematic derivation -- Quantum mechanical corrections -- Applications of transition-state theory -- Thermodynamic formulation -- Unimolecular reactions -- True and apparent unimolecular reactions -- Dynamical theories -- Statistical theories -- Collisional activation and reaction -- Detection and control of chemical dynamics -- Microscopic interpretation of Arrhenius parameters -- The pre-exponential factor -- The activation energy -- PART II CONDENSED-PHASE DYNAMICS -- Introduction to condensed-phase dynamics -- Solvation, the Onsager model -- Diffusion and bimolecular reactions -- Static solvent effects, transition-state theory -- An introduction to the potential of mean force -- Transition-state theory and the potential of mean force -- Dynamic solvent effects, Kramers theory -- Brownian motion, the Langevin equation -- Kramers theory for the rate constant -- Beyond Kramers, Grote-Hynes theory and MD -- PART III APPENDICES -- Appendix A Statistical mechanics -- A system of non-interacting molecules -- Classical statistical mechanics -- Appendix B Microscopic reversibility and detailed balance -- Microscopic reversibility -- Detailed balance -- Appendix C Cross-sections in various frames -- Elastic and inelastic scattering of two molecules -- Reactive scattering between two molecules
    -- Appendix D Classical mechanics, coordinate transformations -- Diagonalization of the internal kinetic energy -- Appendix E Small-amplitude vibrations, normal-mode coordinates -- Diagonalization of the potential energy -- Transformation of the kinetic energy -- Transformation of phase-space volumes -- Appendix F Quantum mechanics -- Basic axioms of quantum mechanics -- Application of the axioms--examples -- The flux operator -- Time-correlation function of the flux operator -- Appendix G An integral -- Appendix H Dynamics of random processes -- The Fokker-Planck equation -- The Chandrasekhar equation -- Appendix I Multidimensional integrals, Monte Carlo method -- Random sampling and importance sampling -- Index
    This book deals with a central topic at the interface of chemistry and physics- the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end of chapter problems are included in order to illustrate the theory and its connection to chemical problems
  • Títulos relacionados: Série:Oxford graduate texts
  • Editor: Oxford Oxford University Press
  • Data de criação/publicação: 2008
  • Formato: xi, 378 p ill 25 cm.
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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