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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21 March 2013
Research Article|
March 15 2013
Reorganization energy of electron transfer processes in ionic fluids: A molecular Debye-Hückel approach Available to Purchase
Tiejun Xiao;
Tiejun Xiao
Department of Chemistry,
Iowa State University
, Ames, Iowa 50011, USA
Search for other works by this author on:
Xueyu Song
Xueyu Song
Department of Chemistry,
Iowa State University
, Ames, Iowa 50011, USA
Search for other works by this author on:
Tiejun Xiao
Xueyu Song
Department of Chemistry,
Iowa State University
, Ames, Iowa 50011, USA
J. Chem. Phys. 138, 114105 (2013)
Article history
Received:
November 09 2012
Accepted:
February 25 2013
Citation
Tiejun Xiao, Xueyu Song; Reorganization energy of electron transfer processes in ionic fluids: A molecular Debye-Hückel approach. J. Chem. Phys. 21 March 2013; 138 (11): 114105. https://doi.org/10.1063/1.4794790
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