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
FullText HTML : translate this paragraph

Cited By

[1]	Zhang Zhi-Yu, Zhao Yang, Qing Bo, Zhang Ji-Yan, Ma Jian-Yi, Lin Cheng-Liang, Yang Guo-Hong, Wei Min-Xi, Xiong Gang, Lü Min, Huang Cheng-Wu, Zhu Tuo, Song Tian-Ming, Zhao Yan, Zhang Yu-Xue, Zhang Lu, Li Li-Ling, Du Hua-Bing, Che Xing-Sen, Li Yu-Kun, Zhan Xia-Yu, Yang Jia-Min. Density effect on electronic structure of warm dense matter based on X-ray fluorescence spectroscopy. Acta Physica Sinica, doi: 10.7498/aps.72.20231215
[2]	Guo Rui, Tan Han, Yuan Qin-Yue, Zhang Qing, Wan Ming-Jie. Spectroscopic and transition properties of LiCl^– anion. Acta Physica Sinica, doi: 10.7498/aps.71.20211688
[3]	Hou Qiu-Yu, Guan Hao-Yi, Huang Yu-Lu, Chen Shi-Lin, Yang Ming, Wan Ming-Jie. Electronic structures and transition properties of AsH⁺ cation. Acta Physica Sinica, doi: 10.7498/aps.71.20221104
[4]	Hou Qiu-Yu, Guan Hao-Yi, Huang Yu-Lu, Chen Shi-Lin, Yang Ming, Wan Ming-Jie. The electronic structures and transition properties of AsH⁺ cation. Acta Physica Sinica, doi: 10.7498/aps.7120221104
[5]	Wang Xin-Yu, Wang Yi-Lin, Shi Qian-Han, Wang Qing-Long, Yu Hong-Yang, Jin Yuan-Yuan, Li Song. Theoretical study of potential energy curves and vibrational levels of low-lying electronic states of SbS. Acta Physica Sinica, doi: 10.7498/aps.71.20211441
[6]	Gao Feng, Zhang Hong, Zhang Chang-Zhe, Zhao Wen-Li, Meng Qing-Tian. Accurate theoretical study of potential energy curves, spectroscopic parameters, vibrational energy levels and spin-orbit coupling interaction on SiH⁺(X¹Σ⁺) ion. Acta Physica Sinica, doi: 10.7498/aps.70.20210450
[7]	Wan Ming-Jie, Liu Fu-Ti, Huang Duo-Hui. Spectroscopic and transition properties of SeH^– anion including spin-orbit coupling. Acta Physica Sinica, doi: 10.7498/aps.70.20201413
[8]	. Spectroscopic and transition properties of LiCl- anion. Acta Physica Sinica, doi: 10.7498/aps.70.20211688
[9]	Hua Ya-Wen, Liu Yi-Liang, Wan Ming-Jie. Theoretical study on electronic structure and transition properties of excited states for SeH⁺ anion. Acta Physica Sinica, doi: 10.7498/aps.69.20200278
[10]	Xing Wei, Sun Jin-Feng, Shi De-Heng, Zhu Zun-Lüe. icMRCI+Q study on spectroscopic properties and predissociation mechanisms of electronic states of BF+ cation. Acta Physica Sinica, doi: 10.7498/aps.67.20172114
[11]	Wei Chang-Li, Liao Hao, Luo Tai-Sheng, Ren Yin-Shuan, Yan Bing. Theoretical study on potential curves and spectroscopic constants of low-lying electronic states of Na₂⁺ cation. Acta Physica Sinica, doi: 10.7498/aps.67.20181690
[12]	Liu Xiao-Jun, Miao Feng-Juan, Li Rui, Zhang Cun-Hua, Li Qi-Nan, Yan Bing. Configuration interaction study on electronic structures and transitional properties of excited states of GeO molecule. Acta Physica Sinica, doi: 10.7498/aps.64.123101
[13]	Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lü, Lü Shu-Xia. Theoretical study on spectroscopic properties and predissociation mechanisms of the electronic states of carbon monofluoride. Acta Physica Sinica, doi: 10.7498/aps.64.153101
[14]	Li Gui-Xia, Jiang Yong-Chao, Ling Cui-Cui, Ma Hong-Zhang, Li Peng. The characteristics of excited states for HF+ ion under spin-orbit coupling. Acta Physica Sinica, doi: 10.7498/aps.63.127102
[15]	Liu Hui, Xing Wei, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lue. Spectroscopic properties of AlC (X4∑-, B4∑-) molecule. Acta Physica Sinica, doi: 10.7498/aps.62.113101
[16]	Wang Jie-Min, Feng Heng-Qiang, Sun Jin-Feng, Shi De-Heng, Li Wen-Tao, Zhu Zun-Lüe. A study on spectroscopic parameters of X2+, A2 and B2+ low-lying electronic states of SiN radical. Acta Physica Sinica, doi: 10.7498/aps.62.013105
[17]	Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe. MRCI+Q study on spectroscopic parameters and molecular constants of X1Σ+ and A1Π electronic states of the SiSe molecule. Acta Physica Sinica, doi: 10.7498/aps.62.043101
[18]	Wang Hua, Liu Shi-Lin, Liu Jie, Wang Feng-Yan, Jiang Bo, Yang Xue-Ming. Rovibronic spectrum of N2O+ ion at the A2Σ+ state. Acta Physica Sinica, doi: 10.7498/aps.57.796
[19]	Zhang Chang-Wen, Li Hua, Dong Jian-Min, Wang Yong-Juan, Pan Feng-Chun, Gu Yong-Quan, Li Wei. Studies on the electronic structures, exchange coupling and magnetic moments of spin and orbital in the compound SmCo55. Acta Physica Sinica, doi: 10.7498/aps.54.1814
[20]	Xu Hai-Feng, Guo Ying, Li Qi-Feng, Dai Jing-Hua, Liu Shi-Lin, Ma Xing-Xiao. The spectral assignment for the A2Σ+←X2Π transition of N2O+ ions. Acta Physica Sinica, doi: 10.7498/aps.53.1027

Metrics

Abstract views: 2749
PDF Downloads: 29
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板

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

Abstract

FullText HTML : translate this paragraph

Cited By

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

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

Abstract

FullText HTML : translate this paragraph

Cited By

Metrics

Publishing process

Authors

Referees

About Journal

About