ABINITIO POTENTIAL SURFACES FOR OZONE DISSOCIATION IN ITS GROUND AND VARIOUS ELECTRONICALLY EXCITED-STATES

Potential energy curves for five singlet electronic states of ozone which correlate with the first two fragmentation limits O2(3Σ- g) + O(3P) and O2(1Δg) + O(1D) are calculated employing multireference configuration-interaction (MRD CI) treatments in a Gaussian AO basis. Vertical and adiabatic transition energies as well as dissociation energies based on a two-dimensional optimized energy surface are presented. The vertical transition moments between the different states are also computed. © 1990.