Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states

Abstract Potential energy curves for five singlet electronic states of ozone which correlate with the first two fragmentation limits O 2 ( 3 Σ − g ) + O( 3 P) and O 2 ( 1 Δ g ) + O( 1 D) 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.

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