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A new ab-initio method of computing reorganization energy (RE) for the electrontransfer (ET) reaction between M-H and M+-H system is presented. Values of RE from precise REdefinition and the George-Griffith-Marcus (GGM) model were obtained and compared with the REobtained from the experimental spectroscopic data. Results show that in the gaseous phase, ETreactions by the new method can give better values than classical GGM model.
A new ab initio method of computing reorganization energy (RE) for the electron transfer (ET) reaction between MH and M + -H system was presented. Values of RE from precise REdefinition and the George-Griffith-Marcus (GGM) model were obtained and Compared with the REobtained from the experimental spectroscopic data. Results show that in the gaseous phase, ETreactions by the new method can give better values than classical GGM model.