2015/04/10 by Lorenzo Lodi, S. N. Yurchenko, Sergei N. Yurchenko +2 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Angular momentum #Atomic and Molecular Physics #Atomic physics #Chemistry #Configuration interaction #Dipole #Excited state #Hydride #Hydrogen #Inorganic chemistry #Molecular Spectroscopy and Structure #Physics #Quantum mechanics #Scandium #Sigma #astro-ph.GA #physics.chem-ph
paper · pdf · doi:10.1080/00268976.2015.1029996
22 pages, 7 figures, 9 tables In press
openalex publication_date 2015/04/10 · arxiv created 2015/04/15 · arxiv updated 2015/04/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The electronic structure of six low-lying electronic states of scandium hydride, X 1Σ+, a 3Δ, b 3Π, A 1Δ, c 3Σ+ and B 1Π, 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 rovibronic transitions for 45ScH.