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Citation: Zhang Dong-Ju, Hu Hai-Quan, Liu Yong-Jun, Bu Yu-Xiang, Liu Cheng-Bu. Theoretical Study of Self-Exchange Electron Transfer Renctions for Co(H2O)₆^2+/3+ System[J]. Acta Physico-Chimica Sinica, ;2000, 16(09): 855-859. doi: 10.3866/PKU.WHXB20000918 shu

Theoretical Study of Self-Exchange Electron Transfer Renctions for Co(H2O)₆^2+/3+ System

1.
Institute of Theoretical Chemistry,Shangdong University,Jinnan 250100

Received Date: 24 January 2000
Available Online: 15 September 2000

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.
- Electron-transfer,
- Activation model,
- Perturbation theory,
- Ab initio
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沈阳化工大学材料科学与工程学院沈阳 110142

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Theoretical Study of Self-Exchange Electron Transfer Renctions for Co(H2O)62+/3+ System

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study of Self-Exchange Electron Transfer Renctions for Co(H2O)₆^2+/3+ System