Characterizing electronic states in metal-rare gas diatomic dications: The cases of VAr2+ and VKr2+

Abstract

Six low-lying bound quartet electronic states of the diatomic dications VAr2+ and VKr2+ are characterized theoretically at the SA-CASSCF/icMRCI/aug-cc-pV5Z level of theory by the construction of potential energy curves, and the evaluation of spectroscopic parameters. These molecules were found to be thermodynamically stable, where binding arises from purely electrostatic charge-induced dipole interaction; they are more strongly bound than the corresponding monocations. Their polarity is described by dipole moment functions and vibrationally averaged dipole moments. Transition probabilities for spontaneous emission for selected pair of states are estimated by the Einstein Av′v′′ coefficients and the stronger transitions identified; radiative lifetimes are also reported. Not yet known experimentally, this work is expected to motivate further experimental investigations of transition metal-rare-gas diatomic dications.