An ab initio molecular orbital study of the interactions and reactions of the hydroperoxyl radical, HO2, and related species

Ab initio molecular orbital calculations show that the dimer of HO2 may possess a symmetric cyclic hydrogen bonded structure. Energy changes accompanying a number of reactions of HO2 of interest in atmospheric chemistry have been evaluated. H2O3 is shown to be stable with respect to HO2 and OH radicals. Ionization of HO2 to O2 − as well as the reaction of HO2 with O2 − and ethylene have been examined. HO3 and O2 − are shown to form stable hydrogen bonded complexes with H2O.