Characterization of the low-lying electronic states of tin monohydride cation including the spin-orbit coupling effect: A theoretical perspective.
Published on Feb 15, 2020in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy2.931
· DOI :10.1016/j.saa.2019.117667
Abstract High-level ab initio computations have been performed on SnH+. The potential energy curves and spectroscopic constants of the low-lying Λ-S electronic states, as well as their associated Ω states, are derived at the icMRCI + Q level employing basis sets of quintuple-ζ quality. The transition dipole moments, Einstein coefficients, radiative lifetimes and Franck-Condon factors of three spin-forbidden transition bands ( 1 3 Π 1 − X 1 Σ 0 + + , 1 3 Π 0 + − X 1 Σ 0 + + and 1 1 Π 1 − X 1 Σ 0 + + ) are determined. Comparisons between our predictions and available experimental results indicate reasonable agreement. The spin-orbit coupling effect has been proved to affect these low-lying electronic states significantly.