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Stochastic simulations of electrochemical electron transfer reactions

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Abstract

The rate of electron transfer reaction has been investigated by stochastic molecular dynamics. The electronic transition probability was calculated from the Landau–Zener formula, and the coupling strength was varied over a wide region, covering both the adiabatic and the non-adiabatic regime. For low coupling, the results of first order perturbation theory are recovered, for high coupling Kramers theory is valid, and the simulations bridge these two regions.

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Acknowledgments

Financial support by the Deutsche Forschungsgemeinschaft is gratefully acknowledged. J.G. would like to thank the Fonds der Chemischen Industrie for a fellowship.

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Authors and Affiliations

  1. Department of Theoretical Chemistry, University of Ulm, D-89069, Ulm, Germany

    J. Grimminger & W. Schmickler

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  1. J. Grimminger
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  2. W. Schmickler
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Correspondence to J. Grimminger.

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Grimminger, J., Schmickler, W. Stochastic simulations of electrochemical electron transfer reactions. J Appl Electrochem 36, 1231–1235 (2006). https://doi.org/10.1007/s10800-006-9176-1

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  • DOI: https://doi.org/10.1007/s10800-006-9176-1

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