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 reactions from ionization potentials and electron affinities is first reported in this paper. Ionization potentials and electron affinities are alternatively obtained from the Rydberg spectroscopic data via a numerical procedure for some diatomic molecules. The inner-sphere reorganization energy values are calculated for the hetero-exchange electron transfer reactions (AB + CD⁺ → AB⁺ + CD) of diatomic molecules and are compared with those from other approximate methods.