Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2013

Journal or Book Title

Journal of Chemical Physics

Volume

138

First Page

1

Last Page

12

DOI

10.1063/1.4794790

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.

Comments

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

Rights

Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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