PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS

Calculations of the molecular properties of a series of oxyhydrogen sp ecies have been carried out at the nb initio Brueckner doubles level a nd using density functional theory methods. The two methods yield esse ntially complementary predictions, although the ab initio results, tak en overall, are judged to be somewhat closer to experiment. The conclu sions from these calculations are used to predict the structures, ener getics and vibrational frequencies of the species oxywater (H2OO) and the 1- and 2-hydrotrioxy radicals (HO3) for which no experimental data exist.