English

The calculated rovibronic spectrum of scandium hydride, ScH

Astrophysics of Galaxies 2015-04-17 v1 Chemical Physics

Abstract

The electronic structure of six low-lying electronic states of scandium hydride, X1Σ+X\,{}^{1}\Sigma^+, a3Δa\,{}^{3}\Delta, b3Πb\,{}^{3}\Pi, A1ΔA\,{}^{1}\Delta c3Σ+c\,{}^{3}\Sigma^+, and B1ΠB\,{}^{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^{45}ScH.

Keywords

Cite

@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}
}

Comments

22 pages, 7 figures, 9 tables In press