Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+

Abstract

Electronic states of ScS2+ were characterized by the SA-CASSCF-MRCI+Q/cc-pV5Z approach with the ground state thermodynamically stable. Low-lying excited electronic states turned out to be bound, all resulting from avoided crossings of states correlating diabatically to Sc2+ + S and those dissociating into Sc+ + S+. Although metastable, they have high and broad barriers and should be long-lived. Spectroscopic parameters, dipole moments and vibrationally averaged dipole moments calculated and the polarity of the states quantified. Transition moments and transition probabilities allow one to better identify transitions more easily accessible experimentally. Ion-dipole induced interactions and covalent bonding account for their stability.