The ab initio calculation of inner sphere reorganization energies of inorganic redox couples

Values or the inner-sphere reorganization energies (λ i ) for a number or small-molecule inorganic redox couples (NO + /NO, NO 2 + /NO 2 , NO 2 /NO 2 - , N 3 /N 3 - , O 2 /O 2 - , O 3 /O 3 - , SO 2 /SO 2 - , ClO/ClO - , ClO/ClO 2 - , and Cl 2 /Cl 2 - ) have been calculated by ab initio methods. The λ i values were calibrated by comparing calculated bond lengths/angles, electron affinities, and ionization potentials with experimental data and were round to be accurate to within ±2 kcal mol -1 or better