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.
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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