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.

arXiv comment22 pages, 7 figures, 9 tables In press

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