Single-sphere model for solvent reorganization energy and its application to electron transfer
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.
作 者： ZHOU Chongwen ZHU Quan FU Kexiang LI Xiangyuan 作者单位： College of Chemical Engineering, Sichuan University, Chengdu 611065, China 刊 名： 科学通报（英文版） SCI 英文刊名： CHINESE SCIENCE BULLETIN 年，卷(期)： 2006 51(8) 分类号： O6 关键词： nonequilibrium solvation electron transfer solvent reorganization energy single-sphere model