The calculated rovibronic spectrum of scandium hydride, ScH.

The electronic structure of six low-lying electronic states of scandium hydride,X 1Σ+,a 3Δ,b 3Π,A 1Δ,c 3Σ+andB 1Π, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin–orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular rovibronic transitions for45ScH. [ABSTRACT FROM PUBLISHER]