Single-sphere model for solvent reorganization energy and its application to electron transfer  

作　　者：ZHOU Chongwen ZHU Quan FU Kexiang LI Xiangyuan 

机构地区：[1]College of Chemical Engineering, Sichuan University, Chengdu 611065,China

出　　处：《Chinese Science Bulletin》2006年第8期902-905,共4页

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.20473054 and 20572073).

摘　　要：In this work, the authors give detailed deductions and develop the single-sphere model of solvent reorganization energy in electron transfer with point dipole approximation. At the level of DFT/6- 31++G**, the electron transfer between 7,7,8,8-tet-racyanoquinodimethane and its anion has been investigated. Using the novel single-sphere model, the authors evaluate the solvent reorganization energy of this system, and the computational result proves rational in comparison with the experimental estimations.In this work, the authors give detailed deductions and develop the single-sphere model of solvent reorganization energy in electron transfer with point dipole approximation. At the level of DFT/6- 31＋＋G^＊＊, the electron transfer between 7,7,8,8-tetracyanoquinodimethane and its anion has been investigated. Using the novel single-sphere model, the authors evaluate the solvent reorganization energy of this system, and the computational result proves rational in comparison with the experimental estimations.

关 键 词：电子转移 非平衡溶剂化物 单球模型 溶剂重组能 

分 类 号：O641[理学—物理化学]