Theoretical electronic structure of the lowest-lying states of ScCl molecule below 22 500 cm−1

Potential energy curves and theoretical spectroscopic constants are obtained for 18 electronic states of ScCl molecule in the representation 2s+1Λ+/− by CASSCF/MRCI calculations in all electron schemes for both atoms scandium and chlorine. The theoretical computational results of the lowest 10 singlet states and of 5 triplet states are in good agreement with experimental values and confirm the relative order of these states. In this work, three unobserved triplet states (2)3Π, (1)3Σ− and (3)3Π are predicted for the first time in the transition energy range of 22 500 cm−1.