A molecular Debye-Hückel approach to the reorganization energy of electron transfer reactions in an electric cell.
نویسندگان
چکیده
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.
منابع مشابه
Reorganization energy of electron transfer processes in ionic fluids: a molecular Debye-Hückel approach.
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 fro...
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 141 13 شماره
صفحات -
تاریخ انتشار 2014