Citation: Yu Xiang BU, Xin Yu SONG, Yu Hua ZHANG. A NEW AB INITIO CALCULATION METHOD OF INNER-SPHERE REORGANIZATION ENERGY[J]. Chinese Chemical Letters, ;1995, 6(6): 491-494. shu

A NEW AB INITIO CALCULATION METHOD OF INNER-SPHERE REORGANIZATION ENERGY

Department of Chemistry, Qufu Normal University, Qufu, 273165

Received Date: 4 February 1994

Fund Project: This work is supported by the Natural Science Foundation of Shandong Province and the National Natural Science Foundation of China. Authors are grateful to Prof. S.M. Colwell for providing ab initio Quantum Chemistry Program.

On the basis of the improved self-exchange model of reorganization phenomenon and accurate potential functions from ab initio calculation at HFSCF 6-31G^■ and DZP levels, a new calculation method was presented for the inner-sphere reorganization energy, values for diatomic molecular redox couples in gas phase electron transfer process have been calculated.Results agree well with the experimental data, and the effectiveness and importance of this method have been demonstrated for calculation of innersphere reorganization energy in gas phase electron transfer process.
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