Theoretical study of the inner-sphere reorganization energy and activationenergy of self-exchange electron transfer reaction for M(H2O)(6)(2+/3+) (M=V, Cr, Mn, Fe and Co) systems

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 i nner-sphere activation energy and reorganization energy of self-exchange el ectron transfer reaction between transition metal complexes in aqueous solu tion 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 UMP 2 level using 6-311G basis set, The inner-sphere reorganization energy and activation energy of these reaction systems in the electron process are obt ained and are in good agreement with prediction of Marcus electron transfer theory.