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The Journal of Chemical Physics : Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations

By Egor Vladimirov, Anela Ivanova, and Notker Rösch

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Book Id: WPLBN0002169516
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 21 November 2008

Title: The Journal of Chemical Physics : Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations  
Author: Egor Vladimirov, Anela Ivanova, and Notker Rösch
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Anela Ivanova, And Notker Rösc, E. V. (n.d.). The Journal of Chemical Physics : Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations. Retrieved from http://community.worldlibrary.net/


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Description: The solvent contribution λs to the reorganization energy of electron transfer can be estimated from averages of the potential energy gaps between neutral-pair and ion-pair states over an ensemble of structures generated from molecular dynamics simulations. Invoking a Marcus-type two-sphere model for charge separation and recombination in an aqueous environment, we explored the effect of a polarizable force field and noted a strong reduction of λs (by ∼ 45%) compared to the corresponding value obtained with a standard nonpolarizable force field. Both types of force fields yield λs values that in agreement with the Marcus theory, vary strictly linearly with the inverse of the donor-acceptor distance; the corresponding slopes translate into appropriate effective optical dielectric constants, ε∞ ≈ 1.0±0.2 for a nonpolarizable and ε∞ ≈ 1.7±0.4 for a polarizable force field. The reduction in the solvent reorganization energy due to a polarizable force field translates into a scaling factor that is essentially independent of the donor-acceptor distance. The corresponding effective optical dielectric constant, ε∞ ≈ 1.80, is in excellent agreement with experiment for water.

 

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