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A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory

  • Chapter
New Trends in Kramers’ Reaction Rate Theory

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 11))

Abstract

Quantum mechanical transition state theory can be formulated with Feynman path integrals. This formulation retains many of the appealing aspects of classical transition state theory, including the most important feature of any quasiequilibrium theory that the thermal rate constant can be estimated without solving for the actual dynamics. The path integral theory also includes the influence of quantum mechanical tunneling and mode quantization on the rate constant. A theory is described for a Kramers-like dynamical correction factor to the quantum rate constant and an application is given for the problem of proton transfer reactions in polar solvents.

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Authors
  1. Gregory A. Voth
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Editors and Affiliations

  1. Paul Scherrer Institute, Villingen, Switzerland

    Peter Talkner

  2. Department of Physics, Universität Augsburg, Augsburg, Germany

    Peter Hänggi

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Voth, G.A. (1995). A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory. In: Talkner, P., Hänggi, P. (eds) New Trends in Kramers’ Reaction Rate Theory. Understanding Chemical Reactivity, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0465-4_10

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  • DOI: https://doi.org/10.1007/978-94-011-0465-4_10

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4208-6

  • Online ISBN: 978-94-011-0465-4

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