Ab initio calculation of ground and low excited state spectroscopic data and transition properties of SBr+

Abstract

In this paper, the potential energy curves of the Λ-S and Ω states of SBr are reported for the first time, and the spectrum data of some low excited bound states are obtained. The differences in the spectrum properties of main group molecules and SBr were compared and analyzed, providing a sufficient theoretical basis for the subsequent study of main group molecules. The phenomenon of avoided crossing that occurs in the Ω state is analyzed, and finally it is concluded that this phenomenon mainly occurs in the energy region between 20000 cm and 40000 cm. Potential transitions in the Ω state capable of achieving laser cooling of SBr are explored. The Franck-Condon factor, radiation lifetime and Einstein coefficient between ΧΣ and 21Σ are calculated. From the calculation results, we concluded that direct laser cooling of SBr is not feasible. What we have studied in this paper provides a theoretical basis for subsequent computational exploration of the spectrum properties of SBr.