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Ab initio calculation of ground and low excited state spectroscopic data and transition properties of SBr+
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  • guosen Wang,
  • XinGuan Tan,
  • Chuanyu Zhang,
  • Yulin Wang
guosen Wang
Chengdu University of Technology

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XinGuan Tan
Chengdu University of Technology
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Chuanyu Zhang
Chengdu University of Technology
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Yulin Wang
Sichuan University of Science and Engineering
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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-1 and 40000 cm-1. 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 Χ3Σ-0+ and 21Σ+0+ 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+.
15 Dec 2022Published in The Journal of Physical Chemistry A volume 126 issue 49 on pages 9218-9226. 10.1021/acs.jpca.2c06484