引用本文:
Zheng Yu ZHOU, Jian XU, Chuan Song ZHANG, Xing Ming ZHOU. Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C6H6 and M+-C6H6 Complexes in Gaseous phase:An ab initio Computation[J]. Chinese Chemical Letters,
1998, 9(11): 1009-1012.
Citation: Zheng Yu ZHOU, Jian XU, Chuan Song ZHANG, Xing Ming ZHOU. Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C6H6 and M+-C6H6 Complexes in Gaseous phase:An ab initio Computation[J]. Chinese Chemical Letters, 1998, 9(11): 1009-1012.
Citation: Zheng Yu ZHOU, Jian XU, Chuan Song ZHANG, Xing Ming ZHOU. Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C6H6 and M+-C6H6 Complexes in Gaseous phase:An ab initio Computation[J]. Chinese Chemical Letters, 1998, 9(11): 1009-1012.
Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C6H6 and M+-C6H6 Complexes in Gaseous phase:An ab initio Computation
摘要:
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 George-Griffith-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.
English
Inner Sphere Reorganization Energy for the Electron Transfer Reactions between M-C6H6 and M+-C6H6 Complexes in Gaseous phase:An ab initio Computation
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 George-Griffith-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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Key words:
- Electron transfer reaction
- / reorganization energy
- / ab initio method
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