The calculated rovibronic spectrum of scandium hydride, ScH

Abstract

The electronic structure of six low-lying electronic states of scandium hydride, $X\,{}^{1}\Sigma^+$, $a\,{}^{3}\Delta$, $b\,{}^{3}\Pi$, $A\,{}^{1}\Delta$ $c\,{}^{3}\Sigma^+$, and $B\,{}^{1}\Pi$, 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 ro-vibronic transitions for $^{45}$ScH.