Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

Abstract

The lowest electronic states of the transition intermetallic TiV molecule have been studied by first principles employing the multireference configuration interaction technique and large correlation consistent basis sets. The ground state was found to be of X⁴Σ^- symmetry with a binding energy of D₀⁰ = 41.1 kcal/mol and re = 1.910 Å. Full potential energy curves were constructed for a total of 45 low-lying Λ-S states of TiV, extracting spectroscopic constants, as well. In addition, an effort was made to rationalize the nature of the chemical bond in the different states of the system.