AN INNER-SPHERE REORGANIZATION MODEL OF HETERO-EXCHANGE ELECTRON-TRANSFER REACTION OF DIATOMIC REACTANTS

An accurate theoretical scheme for obtaining directly the inner-sphere reorganization energies of the hetero-exchange electron transfer reac tions from ionization potentials and electron affinities is first repo rted in this paper. Ionization potentials and electron affinities are alternatively obtained from the Rydberg spectroscopic data via a numer ical procedure for some diatomic molecules. The inner-sphere reorganiz ation energy values are calculated for the hetero-exchange electron tr ansfer reactions (AB + CD+ --> AB(+) + CD) of diatomic molecules and a re compared with those from other approximate methods.