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+ + 0) and charge separating (V+ + 0(+)) dissociation channels are almost coinciding in energy. Its intense blue color is due to the A(2)Pi-X-2 Delta 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 22.5 eV and 50.9 eV. (C) 2016 Elsevier B.V. All rights reserved.