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   作者單位： College of Chemical Engineering, Sichuan University, Chengdu 611065, China  刊 名： 科學(xué)通報(bào)（英文版）  SCI 英文刊名： CHINESE SCIENCE BULLETIN  年，卷(期)： 2006 51(8)  分類號(hào)： O6  關(guān)鍵詞： nonequilibrium solvation   electron transfer   solvent reorganization energy   single-sphere model  

【Single-sphere model for solvent reor】相關(guān)文章：

無(wú)線model怎么設(shè)置01-01

教案模板 Teaching Plan model04-25

FUZZY COMPREHENSIVE EVALUATION MODEL OF ECOLOGICAL DEMONSTRATION AREA04-25

Occupant evacuation model based on cellular automata in fire04-27

Incorporating sorption/desorption of organic pollutants into river water quality model04-26

Prediction of the amount of urban waste solids by applying a gray theoretical model04-27

Numerical model of flow and pollutant transportation in non-orthogonal curvilinear coordinates04-26

Catalytic degradation of methylene blue by Fenton like system:model to the environmental reaction04-26

A Modified Earthquake Model of Self-Organized Criticality on Small World Networks04-27

Theoretical model for removal of volatile organic compound (VOC) air pollutant in trickling biofilter04-27