THE INNER-SPHERE REORGANIZATION ENERGIES FOR AH(3)-)) (A=B, C, N) SELF-EXCHANGE REACTIONS FROM AB-INITIO CALCULATIONS(AH(3)(+()

On the basis of the previously proposed accurate scheme of calculating the inner-sphere reorganization energies (RE(i)) of the reactants in gas-phase electron-transfer processes, the RE(i) values for the AH(3) + AH(3)(+(-)) (A = B, C, N) self-exchange systems are calculated in te rms of an ab initio MO theoretical method at different basis set level s (6-31G*, 6-31+G**(spd(2)), DZ and DZP), the structural parameters i nvolved also being determined and compared with the experimental findi ngs. An approximation neglecting bond-angle coupling interaction is ad opted in constructing the calculation formulas via the multidimensiona l potential energy surface function. Results indicate that ab initio c alculation values from an accurate theoretical scale method give good agreement with those from the function methods.