Theoretical characterization of vanadyl and VO3+ cations in gas phase

Abstract

We investigate VO2+ and VO3+ ions theoretically. The electronic computations are performed using multi reference configuration interaction approaches in conjunction with the aug-cc-pV5Z basis set. VO2+ potential possesses a Morse-like shape instead of the common volcanic shape since both the charge retaining (V2++O) and charge separating (V++O+) dissociation channels are almost coinciding in energy. Its intense blue color is due to the A2Π–X2Δ transition. We predict VO3+ as metastable. For bound states, we derived a set of accurate spectroscopic parameters. We estimate the adiabatic double and triple ionization energies of VO to be 22.5eV and 50.9eV.