The calculated rovibronic spectrum of scandium hydride, ScH

TL;DR

This paper presents a detailed computational study of the electronic structure and rovibronic spectrum of scandium hydride (ScH), providing benchmark data and a line list for molecular transitions.

Contribution

It offers the first comprehensive multi-reference configuration interaction calculations of low-lying electronic states of ScH, including dipole moments and spin-orbit couplings, and generates a line list for spectroscopic applications.

Findings

Computed electronic state curves and dipole moments for ScH.

Benchmarking against experimental data and atomic scandium calculations.

Generated a line list of rovibronic transitions for $^{45}$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.