Abstract: The activation model and reorganization model of electron transfer process are presented respectively in terms of the definitions of activation energy and reorganization energy. A new method is presented for calculating the innersphere activation energy and reorganization energy of selfexchange electron transfer reaction between transition metal complexes in aqueous solution by using Ab initio calculation. Ab initio calculations are applied to low-lying state M(H₂O)₆^2+/3+(M=V, Cr, Mn, Fe and Co) system at the UMP2 level using 6-311G basis set. The innersphere reorganization energy and activation energy of these reaction systems in the electron process are obtained and are in good agreement with prediction of Marcus electron transfer theory.

Key words: Electron transfer, Self-exchange reaction, Activation model, Reorganization model, Ab initio