Abstract

在连续介质理论基础上,根据热力学基本原理,用一个外加电场Eex将非平衡态2[E2^non,D2^non]变成约束平衡态[E2^*,D2^*],推导出了正确普适的溶剂重组能公式.基于球-界面近似,推导出了正确的溶剂-导体界面电子转移溶剂重组能公式.和Marcus的公式相比,本文的结果多了(es-eop)/(eop(es-1))因子.对极性溶剂,预测的溶剂重组能约为Marcus模型所得结果的一半.以C343(Coumarin343)-TiO2体系为算例,计算了溶剂重组能并与实验值进行了比较.

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