Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states

AbstractPotential energy surfaces of the ground state and the lowest eight excited states of ozone which correlate with the three fragmentation limits O(3Pg) + O2(X3∑−g), O(3Pg) + O2(a 1Δg) and O(1Dg) + O2(a 1Δg) 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 the optimized energy surface are presented. The transition moments between the ground state and the excited singlet states are also computed as a function of geometry and are employed to simulate Wulf, Chappuis and Huggins absorption bands. Some aspects about ozone predissociation and photodissociation and its formation are discussed