| 溶液中M(H_2O)_6~(2+/3+)(M=V,Cr,Mn,Fe,Co)自交换电子转移体系内层重组能和活化能的理论研究 |
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| 引用本文： | 张冬菊,李林尉,冯大诚,步宇翔,刘成卜.溶液中M(H_2O)_6~(2+/3+)(M=V,Cr,Mn,Fe,Co)自交换电子转移体系内层重组能和活化能的理论研究[J].高等学校化学学报,1999(6). |
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| 作者姓名： | 张冬菊 李林尉 冯大诚 步宇翔 刘成卜 |
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| 作者单位： | 山东大学理论化学研究室，济南，２５０１００；聊城师范学院化学系 |
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| 摘 要： | 通过建立电子转移过程的活化模型和重组模型，提出了用量子化学从头算方法研究电子转移过程内层重组能和活化能的新方法．在ＵＭＰ２／６－３１１Ｇ水平上获得了５对过渡金属水合离子体系Ｍ（Ｈ２Ｏ）２＋／３＋６（Ｍ＝Ｖ，Ｃｒ，Ｍｎ，Ｆｅ，Ｃｏ）自交换反应的内层重组能和活化能，获得了与Ｍａｒｃｕｓ电子转移理论相一致的结果
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| 关 键 词： | 电子转移，自交换反应，活化模型，重组模型，从头算 |
Theoretical Study of the Inner\|sphere Reorganization \=Energy and Activation Energy of
Self\|exchange \=Electron Transfer Reaction for M(H\-2O)\+\{2+/3+\}\-6\=(M=V, Cr, Mn, Fe and Co)
Systems |
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| ZHANG Dong\|Ju\ LI Lin\|Wei FENG Da\|Cheng,BU Yu\|Xiang,LIU Cheng\|Bu\=.Theoretical Study of the Inner\|sphere Reorganization \=Energy and Activation Energy of
Self\|exchange \=Electron Transfer Reaction for M(H\-2O)\+\{2+/3+\}\-6\=(M=V, Cr, Mn, Fe and Co)
Systems[J].Chemical Research In Chinese Universities,1999(6). |
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| Authors: | ZHANG Dong\|Ju\ LI Lin\|Wei FENG Da\|Cheng BU Yu\|Xiang LIU Cheng\|Bu\= |
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| Abstract: | The activation
model and reorganization model of electron transfer process are presented respectively in
terms of the definitions of activation energy and reorganization energy. A new method is
presented for calculating the inner\|sphere activation energy and reorganization energy of
self\|exchange electron transfer reaction between transition metal complexes in aqueous
solution by using \%ab initio\% calculation. \%Ab initio\% calculations are applied to low\|lying
state M(H\-2O)\+\{2+/3+\}\-6(M=V, Cr, Mn, Fe and Co) system at the UMP2 level using \{6\|311G\}
basis set. The inner\|sphere reorganization energy and activation energy of these reaction
systems in the electron process are obtained and are in good agreement with prediction of
Marcus electron transfer theory. \= |
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| Keywords: | Electron transfer Self\|exchange reaction Activation model Reorganization model \%Ab initio\% |
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