论文部分内容阅读
根据电磁理论和球孔穴近似,通过解在边界条件限制下的电势方程,得到非平衡和平衡溶剂化条件下体系的Gibbs自由能.在处理非平衡溶剂化问题时,考虑到溶剂分子取向极化对电子转移的慢响应,将平衡溶剂化取向极化产生的面电荷作为非平衡条件下的固定电荷处理,从而得到溶剂重组能的解析表达式.将这种新方法运用到一些电子转移体系,NO+/NO,NO2+/NO2,NO2+/NO,获得了这些络合物中电子转移的溶剂重组能.
According to the electromagnetic theory and the ball cavity approximation, the Gibbs free energy of the system under unbalanced and equilibrium solvation conditions is obtained by solving the potential equation under the boundary conditions. In dealing with the unbalanced solvation problem, the solvent molecule orientation polarization For the slow response of electron transfer, the surface charge due to polarization equilibrium solvation is treated as a fixed charge under non-equilibrium condition to get the analytic expression of solvent recombination energy.This new method is applied to some electron transfer systems, NO + / NO, NO2 + / NO2, NO2 + / NO, the solvent recombination energy of the electron transfer in these complexes was obtained.