Molecular electronic structure of nanodiatomic metal oxide

The potential energies curves have been calculated for the 17 lowest quartet electronic states in the ^2s+1Λ^± representation of the molecule VO via CASSCF. Multireference CI calculations were performed. The harmonic frequency ω_e, the internuclear distance r_e and the electronic energy with respect to the ground state T_e have been calculated for 16 electronic states. Ten electronic states have been studied here for the first time. The comparison of the investigated values with the theoretical and experimental results available in the literature shows a very good agreement.