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

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