Reorganization Energy of Electron Transfer Processes in Ionic Fluids: A Molecular Debye-Hückel Approach

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2013-01-01
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Xiao, Tiejun
Song, Xueyu
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Song, Xueyu
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Chemistry
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Abstract

The reorganization energy of electron transfer processes in ionic fluids is studied under the linear response approximation using a molecule Debye-Hückel theory. Reorganization energies of some model reactants of electron transfer reactions in molten salts are obtained from molecular simulations and a molecule Debye-Hückel approach. Good agreements between simulation results and the results from our theoretical calculations using the same model Hamiltonian are found. Applications of our theory to electron transfer reactions in room temperature ionic liquids further demonstrate that our theoretical approach presents a reliable and accurate methodology for the estimation of reorganization energies of electron transfer reactions in ionic fluids.

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The following article appeared in Journal of Chemical Physics 138 (2013): 114105, and may be found at doi:10.1063/1.4794790.

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