Electronic structure and spectroscopic properties of electronic states of VC2, VC2−, and VC2+

Abstract

Theoretical studies on the electronic and thermodynamic properties of several electronic states are presented for the VC2 molecule, the VC2− anion, and the VC2+ cation employing state-of-the-art techniques that included up to 12 million configurations. The ground and the low-lying electronic states of these three species have been found to have C2v triangular structures. On the basis of our computed results, we have suggested an assignment of the observed anion photodetachment spectra of VC2− and predicted transitions that were not observed. Our computed electron affinity is in excellent agreement with experiment. The observed thermodynamic properties of reactions involving VC2, VC2−, and VC2+ are corrected using the computed gas phase properties of the molecule and the partition functions. The bent quartet states of VC2 exhibit large dipole moments (8.65−9.3 D).