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Proton Transfer in Condensed Phases: Beyond the Quantum Kramers Paradigm

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Theoretical Methods in Condensed Phase Chemistry

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 5))

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Abstract

This chapter will describe recent advances in the study of quantum particle transfer in condensed phase. In the Introduction we will discuss some concepts and results from the classical theory of reaction rates. The starting point for our quantum theory is the generalized Langevin equation and the equivalent formulation due to Zwanzig that allows for a natural extension to the quantum case. We also show how one can perform calculations for realistic systems using a MD simulation as input. This forms the basis of our quantum Kramers calculations. In the second section we discuss a method that we have developed for the solution of quantum many-particle Hamiltonians. We then discuss whether the Hamiltonians that are based on the quantum Kramers problem are appropriate models for realistic proton transfer problems. In the final three sections we describe some cases when the GLE-quantum Kramers framework is not sufficient: symmetric coupling to a solvent oscillation. position dependent friction and strong dependence on low-frequency modes of the solvent. In each case we describe physical/chemical examples when such complexities are present, and approaches one may use to overcome the challenges these problems present.

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Authors and Affiliations

  1. Department of Biophysics, Albert Einstein College of Medicine, 1300 Morris Park Ave., Bronx, New York, 10461, USA

    Dimitri Antoniou & Steven D. Schwartz

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  1. Dimitri Antoniou
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  2. Steven D. Schwartz
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Editors and Affiliations

  1. Albert Einstein College of Medicine, New York City, USA

    Steven D. Schwartz

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© 2002 Kluwer Academic Publishers

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Antoniou, D., Schwartz, S.D. (2002). Proton Transfer in Condensed Phases: Beyond the Quantum Kramers Paradigm. In: Schwartz, S.D. (eds) Theoretical Methods in Condensed Phase Chemistry. Progress in Theoretical Chemistry and Physics, vol 5. Springer, Dordrecht. https://doi.org/10.1007/0-306-46949-9_3

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  • DOI: https://doi.org/10.1007/0-306-46949-9_3

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-6687-4

  • Online ISBN: 978-0-306-46949-7

  • eBook Packages: Springer Book Archive

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