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Updated: Aug 19, 2025

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Ab Initio Calculation of Ground- and Low-Excited-State Spectroscopic Data and Transition Properties of SBr
Guo-Sen Wang1, Xin-Guan Tan1, Chuan-Yu Zhang1
1School of Mathematics and Physics, Chengdu University of Technology, Chengdu 620035, China.
Abstract:
In this paper, potential energy curves of 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 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 20,000 and 40,000 cm-1 that is relative to the minimum energy value. 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 X3Σ0- and b1Σ0+ 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+.
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