Journal of Physical Chemistry, Vol.99, No.10, 3109-3113, 1995
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.
Keywords:AUGMENTED BASIS-SETS;VIBRATIONAL FREQUENCIES;EQUILIBRIUM STRUCTURE;ELECTRON CORRELATION;TRANSITION STRUCTURE;ORBITAL METHODS;ATOM TRANSFER;AB-INITIO;STATES;OZONE