Article
A Molecular Debye-Hückel Approach to the Reorganization Energy of Electron Transfer Reactions in an Electric Cell
Journal of Chemical Physics
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2014
DOI
10.1063/1.4896763
Abstract
Electron transfer near an electrode immersed in ionic fluids is studied using the linear response approximation, namely, mean value of the vertical energy gap can be used to evaluate the reorganization energy, and hence any linear response model that can treat Coulomb interactions successfully can be used for the reorganization energy calculation. Specifically, a molecular Debye-Hückel theory is used to calculate the reorganization energy of electron transfer reactions in an electric cell. Applications to electron transfer near an electrode in molten salts show that the reorganization energies from our molecular Debye-Hückel theory agree well with the results from MD simulations.
Rights
Copyright 2014 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
Copyright Date
2014
Language
en
File Format
application/pdf
Citation Information
Tiejun Xiao and Xueyu Song. "A Molecular Debye-Hückel Approach to the Reorganization Energy of Electron Transfer Reactions in an Electric Cell" Journal of Chemical Physics Vol. 141 (2014) p. 1 - 9 Available at: http://works.bepress.com/xueyu-song/6/
The following article appeared in Journal of Chemical Physics 141 (2014): 134104, and may be found at doi:10.1063/1.4896763.