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J Phys Chem A ; 126(49): 9218-9226, 2022 Dec 15.
Artigo em Inglês | MEDLINE | ID: mdl-36459565

RESUMO

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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