中国物理B ›› 2024, Vol. 33 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/ad20dc

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Spectroscopy and molecule opacity investigation on excited states of SiS

Rui Li(李瑞)1,2, Haonan Lv(吕浩男)3, Jiqun Sang(桑纪群)3, Xiaohua Liu(刘晓华)3, Guiying Liang(梁桂颖)4,2, and Yong Wu(吴勇)2,5,†   

  1. 1 College of Teacher Education, Qiqihar University, Qiqihar 161006, China;
    2 National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
    4 School of Data Science and Artificial Intelligence, Jilin Engineering Normal University, Changchun 130052, China;
    5 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China
  • 收稿日期:2023-11-30 修回日期:2024-01-10 接受日期:2024-01-22 出版日期:2024-05-20 发布日期:2024-05-20
  • 通讯作者: Yong Wu E-mail:wu_yong@iapcm.ac.cn
  • 基金资助:
    Project supported by the Natural Science Foundation of Heilongjiang Province, China (Grant No. LH2022A026), the National Key Research and Development Program of China (Grant No. 2022YFA1602500), the National Natural Science Foundation of China (Grant No. 11934004), Fundamental Research Funds in Heilongjiang Province Universities, China (Grant No. 145109309), and Foundation of National Key Laboratory of Computational Physics (Grant No. 6142A05QN22006).

Spectroscopy and molecule opacity investigation on excited states of SiS

Rui Li(李瑞)1,2, Haonan Lv(吕浩男)3, Jiqun Sang(桑纪群)3, Xiaohua Liu(刘晓华)3, Guiying Liang(梁桂颖)4,2, and Yong Wu(吴勇)2,5,†   

  1. 1 College of Teacher Education, Qiqihar University, Qiqihar 161006, China;
    2 National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
    4 School of Data Science and Artificial Intelligence, Jilin Engineering Normal University, Changchun 130052, China;
    5 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China
  • Received:2023-11-30 Revised:2024-01-10 Accepted:2024-01-22 Online:2024-05-20 Published:2024-05-20
  • Contact: Yong Wu E-mail:wu_yong@iapcm.ac.cn
  • Supported by:
    Project supported by the Natural Science Foundation of Heilongjiang Province, China (Grant No. LH2022A026), the National Key Research and Development Program of China (Grant No. 2022YFA1602500), the National Natural Science Foundation of China (Grant No. 11934004), Fundamental Research Funds in Heilongjiang Province Universities, China (Grant No. 145109309), and Foundation of National Key Laboratory of Computational Physics (Grant No. 6142A05QN22006).

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摘要： The SiS molecule, which plays a significant role in space, has attracted a great deal of attention for many years. Due to complex interactions among its low-lying electronic states, precise information regarding the molecular structure of SiS is limited. To obtain accurate information about the structure of its excited states, the high-precision multireference configuration interaction (MRCI) method has been utilized. This method is used to calculate the potential energy curves (PECs) of the 18$\Lambda $-S states corresponding to the lowest dissociation limit of SiS. The core-valence correlation effect, Davidson's correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation. Based on the calculated PECs, the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results. The transition dipole moments (TDMs) and dipole moments (DMs) are determined by the MRCI method. In addition, the abrupt variations of the DMs for the 1$^{5}\Sigma^{+}$ and 2$^{5}\Sigma^{+}$ states at the avoided crossing point are attributed to the variation of the electronic configuration. The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures. With increasing temperature, the expanding population of excited states blurs the band boundaries.

关键词: SiS, opacity, excited state, spectroscopic constant, configuration interaction

Abstract: The SiS molecule, which plays a significant role in space, has attracted a great deal of attention for many years. Due to complex interactions among its low-lying electronic states, precise information regarding the molecular structure of SiS is limited. To obtain accurate information about the structure of its excited states, the high-precision multireference configuration interaction (MRCI) method has been utilized. This method is used to calculate the potential energy curves (PECs) of the 18$\Lambda $-S states corresponding to the lowest dissociation limit of SiS. The core-valence correlation effect, Davidson's correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation. Based on the calculated PECs, the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results. The transition dipole moments (TDMs) and dipole moments (DMs) are determined by the MRCI method. In addition, the abrupt variations of the DMs for the 1$^{5}\Sigma^{+}$ and 2$^{5}\Sigma^{+}$ states at the avoided crossing point are attributed to the variation of the electronic configuration. The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures. With increasing temperature, the expanding population of excited states blurs the band boundaries.

Key words: SiS, opacity, excited state, spectroscopic constant, configuration interaction

中图分类号:  (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

  • 31.15.aj
31.50.Df (Potential energy surfaces for excited electronic states) 31.15.ag (Excitation energies and lifetimes; oscillator strengths)