| Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C_6H_6 and M~ -C_6H_6 Complexes in Gaseous phase: An ab initio Computation |
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| 作者姓名： | Zheng Yu ZHOU Jian XU Chuan Song ZHANG Xing Ming ZHOU |
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| 作者单位： | Department of Chemistry，Qufu Normal University，Qufu，273165 |
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| 摘 要： | IntroductionTheelectrontransfer(ET)reactionisanfundamentalchemicalprocessandhasbecomethefocusoftheoreticalandexperimentalstudies1-3.AsuitableapproachtowardunderstandingtheETreactivitypatternsistoseparatethevariouscontributionsintoexponentialandpre-exponentialfactors.Theexponentialparts,i.e.,theFrank-Condonfactor,isacompositeofthestructuralreorganizationofthereactingsystemimmediate1yaftertheelectrontransfered.Basedonthecharacteristicsofthereactingsystem'sstructure,thereorganizationenergy(RE…
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Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C_6H_6 and M~ -C_6H_6 Complexes in Gaseous phase: An ab initio Computation |
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| Zheng Yu ZHOU, Jian XU, Chuan Song ZHANG,Xing Ming ZHOU.Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C_6H_6 and M~ -C_6H_6 Complexes in Gaseous phase: An ab initio Computation[J].Chinese Chemical Letters,1998(11). |
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| Authors: | Zheng Yu ZHOU Jian XU Chuan Song ZHANG Xing Ming ZHOU |
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| Abstract: | An ab initio computation of reorganization energy for the electron transfer reactions between metal atom-benzene and ion-benzene complexes is presented by using of both the GeorgeGriffith-Marcus (GGM) method and Hessian matrix method. The results suggest that the coupling interactions between different vibrational modes are very important to caclculation the inner sphere reorganization energy for electron transfer reactions in gaseous phase. |
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| Keywords: | Electron transfer reaction reorganization energy ab initio method |
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