Multi reference studies of gas phase vanadium nitride di- and trications

摘要: Abstract Using ab initio configuration interaction methodologies, we compute the potentials of doubly and triply charged vanadium nitride. By performing benchmark calculations, show that 4s 3d AOs are enough for accurate description VN multiple ionizations. In VN2+, several deep potential wells located below lowest dissociation limit. Within these wells, long-lived rovibrational levels may be found. Specifically, find an unconventional shape ground state VN2+ differs from volcanic form typical dications. For VN3+, four shallow were characterized support levels, where metastable VN3+ can Accordingly, predict existence species in gas phase as already noticed experimentally dication VN2+. bound states, provide a set spectroscopic parameters. Double triple ionization energies computed to 23.56 51.05 eV, respectively.