Theoretical study of the low-lying electronic states, including the spin-orbit interactions, of the sulfur monochloride cation.

ABSTRACT

High-level ab initio computations have been performed on the experimentally unknown species SCl+. The low-lying Λ-S electronic states correlated to the first and the second dissociation channels as well as their corresponding Ω states have been investigated by the icMRCI+Q methodology employing basis sets up to quintuple-ζ quality. Information about potential energy curves, electron configurations, spectroscopic constants, dipole moments and transition properties are derived and discussed. The results for SCl+ represent an improvement over our previous theoretical descriptions for the ground state. In addition, several low-lying excited states that have not been accessed experimentally and theoretically are also been well characterized in this work. The accuracy of our predictions for SCl+ are verified by comparisons of spectroscopic constants and vibrational levels between our accompany SCl computations and those reported in literatures for the neutral species. The feasibility of performing laser cooling of SCl+ has also been discussed and the photoelectron spectrum of SCl+(X3Σ-) + e â† SCl(X2Π) is simulated.