화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.26, 10526-10529, 1995
Molecular Theory for the Nonequilibrium Free-Energy Profile in Electron-Transfer Reaction
We present a new method for obtaining the free energy profile for electron transfer reaction in a polar solvent based on the extended reference interaction site method (ex-RISM) in the statistical mechanical theory of molecular liquids. The method, applied to a simple model of an exchange reaction, yields quantitatively good results in terms of agreement with simulation results. We also discuss the parabolicity of the free energy profile and potential applicability of our method.