引用本文:
Zheng Yu ZHOU, Chuan Song ZHANG, Jian Xia YE. The Inner-sphere Reorganization Energy of M-H/M+-H System in Gaseous Phase[J]. Chinese Chemical Letters,
1998, 9(9): 859-862.
Citation: Zheng Yu ZHOU, Chuan Song ZHANG, Jian Xia YE. The Inner-sphere Reorganization Energy of M-H/M+-H System in Gaseous Phase[J]. Chinese Chemical Letters, 1998, 9(9): 859-862.
Citation: Zheng Yu ZHOU, Chuan Song ZHANG, Jian Xia YE. The Inner-sphere Reorganization Energy of M-H/M+-H System in Gaseous Phase[J]. Chinese Chemical Letters, 1998, 9(9): 859-862.
The Inner-sphere Reorganization Energy of M-H/M+-H System in Gaseous Phase
摘要:
A new ab-initio method of computing reorganization energy (RE) for the electron transfer (ET) reaction between M-H and M+-H system is presented. Values of RE from precise RE definition and the George-Griffith-Marcus (GGM) model were obtained and compared with the RE obtained from the experimental spectroscopic data. Results show that in the gaseous phase, ET reactions by the new method can give better values than classical GGM model.
English
The Inner-sphere Reorganization Energy of M-H/M+-H System in Gaseous Phase
Abstract:
A new ab-initio method of computing reorganization energy (RE) for the electron transfer (ET) reaction between M-H and M+-H system is presented. Values of RE from precise RE definition and the George-Griffith-Marcus (GGM) model were obtained and compared with the RE obtained from the experimental spectroscopic data. Results show that in the gaseous phase, ET reactions by the new method can give better values than classical GGM model.
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Key words:
- electron transfer reaction
- / reorganization energy
- / ab-initio method
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