STRUCTURES ON THE SINGLET AND TRIPLET O3H2 POTENTIAL-ENERGY SURFACES - IMPLICATIONS FOR PHOTONUCLEATION OF WATER IN THE PRESENCE OF MOLECULAR-OXYGEN

All the minimum energy structures on the singlet and triplet potential energy surfaces of O3H2 have been calculated at a common level of theory, involving a high level of electron correlation (QCISD(T)). Of potential interest are the energies relative to the charge-transfer complex O-2(-).H2O+, which has been suggested as being a participant in the photonucleation of water droplets. A number of species on the O3H2 surfaces, such as dioxywater and 2-hydrotrioxy radical, are studied for the first time at a high level of theory.