The electronic structure of six low-lying electronic states of scandium hydride, X1Σ+, a3Δ, b3Π, A1Δc3Σ+, and B1Π, 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 45ScH.
@article{arxiv.1504.04051,
title = {The calculated rovibronic spectrum of scandium hydride, ScH},
author = {Lorenzo Lodi and Sergei N. Yurchenko and Jonathan Tennyson\},
journal= {arXiv preprint arXiv:1504.04051},
year = {2015}
}