title: A molecular Debye-Hückel approach to the reorganization energy of electron transfer reactions in an electric cell.
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.
authors.affiliation: Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang, Guizhou 550018, People's Republic of China.
authors.forename: Tiejun
authors.initials: T
authors.lastname: Xiao
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
authors.forename: Xueyu
authors.initials: X
authors.lastname: Song
mesh_terms: D000465:Algorithms; D004560:Electricity; D055664:Electrochemical Techniques / Q000295:instrumentation*; D004566:Electrodes; D004579:Electron Transport; D004583:Electrons; D012492:Salts / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D012492:Salts