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Co(H2O)62+/3+体系电子转移反应动力学的理论研究
引用本文:张冬菊,胡海泉,刘永军,步宇翔,刘成卜.Co(H2O)62+/3+体系电子转移反应动力学的理论研究[J].物理化学学报,2000,16(9):855-859.
作者姓名:张冬菊  胡海泉  刘永军  步宇翔  刘成卜
作者单位:Institute of Theoretical Chemistry,Shangdong University,Jinnan 250100
基金项目:国家自然科学基金(29873025)和山东省自然科学基金资助项目
摘    要:

关 键 词:电子转移  活化模型  微扰理论  从头算  
收稿时间:2000-01-24
修稿时间:2000年1月24日

Theoretical Study of Self-Exchange Electron Transfer Reactions for Co(H2O)62+/3+System
Zhang Dong-Ju,Hu Hai-Quan,Liu Yong-Jun,Bu Yu-Xiang,Liu Cheng-Bu.Theoretical Study of Self-Exchange Electron Transfer Reactions for Co(H2O)62+/3+System[J].Acta Physico-Chimica Sinica,2000,16(9):855-859.
Authors:Zhang Dong-Ju  Hu Hai-Quan  Liu Yong-Jun  Bu Yu-Xiang  Liu Cheng-Bu
Institution:Institute of Theoretical Chemistry,Shangdong University,Jinnan 250100
Abstract:A theoretical scheme is presented which is based on an activation model for calculating the rate of the electron- exchange reaction between transition metal complexes in aqueous solution and applies to Co(H2O)6 2+/3+ electron transfer system. The activation parameter and activation energy of the system are obtained via the activation model. The slopes of the potential energy surfaces (curves) of the reacting system at the separated reactants are calculated from the fitted potential energy curves. The coupling matrix element is determined by using the perturbation theory and numerical integral method. Theoretical rate constants are obtained for the system at both UHF/6-311G and UMP2/6-311G levels. The agreement of the theoretical results with experimetal values is excellent. This fact indicates the scheme proposed is feasible and accurate in studying the self- exchange eletron transfer reaction.
Keywords:Electron-transfer  Activation model  Perturbation theory  Ab initio
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