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基于非平衡溶剂化理论方面的推导,更正了传统Marcus理论在建立溶剂重组能计算模型方面存在的错误,给出了电子转移溶剂重组能计算的单球模型的理论推导和正确表达式.对7,7,8,8-四氰代二甲基苯醌与其负离子间的电子转移体系,采用密度泛函方法计算了内重组能,用新的单球模型估算了溶剂重组能,解释了这一分子体系过去采用传统的理论模型不能解释的实验结果.
Based on the derivation of non-equilibrium solvation theory, the errors of traditional Marcus theory in establishing solvent recombination energy calculation model are corrected, and the theoretical derivation and correct expression of single-sphere model of electron transfer solvent recombination energy calculation are given. , 7,8,8-tetracyanoanquinone and its negative ion electron transfer system, using the density functional method to calculate the internal reorganization energy, using a new single-ball model to estimate the solvent reorganization energy, explained this The molecular system in the past using the traditional theoretical model can not explain the experimental results.