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

被引：0

作者：

Zhou Chongwen ^{[1
]}

Zhu Quan ^{[1
]}

Fu Kexiang ^{[1
]}

Li Xiangyuan ^{[1
]}

机构：

[1] Sichuan Univ, Coll Chem Engn, Chengdu 611065, Peoples R China

来源：

CHINESE SCIENCE BULLETIN | 2006年 / 51卷 / 08期

基金：

中国国家自然科学基金;

关键词：

nonequilibrium solvation; electron transfer; solvent reorganization energy; single-sphere model;

D O I：

10.1007/s11434-006-0902-1

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

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-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.

引用

页码：902 / 905

页数：4

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