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- W2313612357 abstract "The standard Marcus theory of charge transfer reaction in solution, relying on a Gaussian solvation picture, or, equivalently, on a linear response approximation, and involving two parameters, the reorganization energy and the reaction free-energy parameter, may fail when the solvation has a different character in the reactant and product state. We propose two complementary theoretical extensions of Marcus theory applying to those cases, based either on a two-Gaussian-states solvation picture, or on a non-Gaussian solvation picture. As illustration, we show that such situations arise even for simple half oxido-reduction reactions involving the Cu+/Cu2+ or Ag0/Ag+ couples, for which electron transfer free-energy surfaces have been generated using first-principle molecular dynamics simulations. The two theoretical extensions are shown to exhibit the correct nonlinear response behavior and to reproduce the simulation results quantitatively, whereas a simple one-Gaussian-state Marcus description breaks down." @default.
- W2313612357 created "2016-06-24" @default.
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- W2313612357 date "2012-01-10" @default.
- W2313612357 modified "2023-10-18" @default.
- W2313612357 title "Extension of Marcus Picture for Electron Transfer Reactions with Large Solvation Changes" @default.
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- W2313612357 doi "https://doi.org/10.1021/ja2069104" @default.
- W2313612357 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22148250" @default.
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