Quantitative ab initio multireference investigation of the ground and low-lying electronic states of the diatomic molecule ScV

Abstract

The lowest electronic states of the transition intermetallic ScV molecule have been studied by first principles employing the multireference configuration interaction technique and basis sets of quadruple-ζ quality. The ground state was found to be of X⁷Σ⁺ symmetry with a binding energy of D₀⁰ = 22.5 kcal/mol relative to the ground separated atom limit and r_e = 2.571 Å. Full potential energy curves were constructed for a total of 26 low-lying Λ-S states of ScV, 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.