Theoretical study of the potential energy curves and vibrational levels of low-lying electronic states of SbS

doi:10.7498/aps.70.20211441

Abstract
In this paper, highly correlated ab initio calculations have been performed for an accurate determination of electronic structures and spectroscopic features for the Λ-S and Ω low-lying electronic states of SbS for the first time. Potential energy curves for 27 Λ-S states of the first three dissociation asymptotes are constructed. Spectroscopic constants and vibrational states for all bound states are well determined. The calculated atomic states for both atoms are consistent with experimental data quite well. Several low-lying Ω electronic states are also been investigated, and their respective spectroscopic constants and vibrational states are obtained and compared with those of corresponding Λ-S states, which indicates the spin-orbit coupling effect has introduce a minor impact on the electronic states of SbS. To verify our computational accuracy, analogous calculations for the low-lying electronic states of PS, AsS and BiS are also carried out. Our derived results are in reasonable agreement with available experimental data. In addition, vibrational spectra of the excited Ω states to the ground one of SbS have been simulated, including bands of X(3/2)→X(1/2), 2(1/2)→X(1/2), 4(1/2)→X(1/2), 5(1/2)→X(1/2) and 6(1/2)→X(1/2). The X(3/2)→X(1/2) band is found in the mid-infrared region, while the others are located in the visible region. The predictive results provided in this paper are anticipated to serve as guidelines for further researches such as assisting laboratorial detections and analyzing observed spectrum of SbS.

Keywords:
SbS /

electronic structure /

spin-orbit coupling effect /

spectroscopic constants
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Theoretical study of the potential energy curves and vibrational levels of low-lying electronic states of SbS

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Theoretical study of the potential energy curves and vibrational levels of low-lying electronic states of SbS

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