Theoretical characterization of the potential energy surface for H + O2 yields HO2(asterisk) yields HO + O. II - The potential for H atom exchange in HO2

The results of CASSCF multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO2 potential-energy surface. The saddle point for H atom exchange is about 13 kcal/mol below the energy of H + O2; therefore, this region of the surface should be accessible during H + O2 recombination and methathesis reactions.