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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 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 |
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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.
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Received: 30 November 2023
Revised: 10 January 2024
Accepted manuscript online: 22 January 2024
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PACS:
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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| Fund: 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). |
Corresponding Authors:
Yong Wu
E-mail: wu_yong@iapcm.ac.cn
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Cite this article:
Rui Li(李瑞), Haonan Lv(吕浩男), Jiqun Sang(桑纪群), Xiaohua Liu(刘晓华), Guiying Liang(梁桂颖), and Yong Wu(吴勇) Spectroscopy and molecule opacity investigation on excited states of SiS 2024 Chin. Phys. B 33 053101
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[1] Upadhyay A, Conway E K, Tennyson J and Yurchenko S N 2018 Mon. Not. R. Astron. Soc. 477 1520
[2] Cami J, Sloan G C, Markwick-Kemper A J, Zijlstra A A, Bauschlicher C W, Matsuura M, Decin L and Hony S 2009 Astrophys. J. 690 L122
[3] Sloan G C, Hony S, Smolders K, Decin L, Zijlstra A A, Feast M W, Van Wyk F, Van Loon J Th, Groenewegen M A T and Sahai R 2011 Astrophys. J. 729 121
[4] Danilovich T, Richards A M S, Karakas A I, Van de Sande M, Decin L and De Ceuster F 2019 Mon. Not. R. Astron. Soc. 484 494
[5] Ziurys L M 1991 Astrophys. J. 379 260
[6] Zanchet A, Roncero O, Agúndez M and Cernicharo J 2018 Astrophys. J. 862 38
[7] Barrow R F and Jevons W 1938 Proc. Math. Phys. Eng. Sci. 169 45
[8] Vago E E and Barrow R F 1946 Proc. Phys. Soc. 58 538
[9] Nair K P R, Singh R B and Rai D K 1965 J. Chem. Phys. 43 3570
[10] Gopal S, Lakshminarayana G and Narasimham N A 1980 J. Phys. B: Atom. Mol. Phys. 13 3781
[11] Sunanda K, Gopal S, Shetty B J and Lakshminarayana G 1989 J. Quant. Spectrosc. Radiat. Transfer. 42 631
[12] Prieto L V, Cernicharo J, Quintana-Lacaci G, Agúndez M, Castro- Carrizo A, Fonfría J P, Marcelino N, Zuñiga J, Requena A, Bastida A, Lique F and Guelin M 2015 Astrophys. J. Lett. 805 L13
[13] Robbe J M, Lefebvre-Brion H and Gottscho R A 1981 J. Mol. Spectrosc. 85 215
[14] Chattopadhyaya S, Chattopadhyay A and Das K K 2002 J. Phys. Chem. A 106 833
[15] Li R, Zhang X M, Li Q N, Luo W, Jin M X, Xu H F and Yan B 2014 Acta Phys. Sin. 63 113102 (in Chinese)
[16] Fan Q, Tian H, Fan Z, Li H, Fu J, Ma J and Xie F 2023 Spectrochim. Acta. A: Mol. Biomol. Spectrosc. 287 122067
[17] Werner H J, Knowles P J, Knizia G, Manby F R and Schütz M 2012 Wires. Comput. Mol. Sci. 2 242
[18] De Jong W A, Harrison R J and Dixon D A 2001 J. Chem. Phys. 114 48
[19] Peterson K A and Dunning T H 2002 J. Chem. Phys. 117 10548
[20] Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[21] Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
[22] Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[23] Werner HJ and Knowles P J 1988 J. Chem. Phys. 89 5803
[24] Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[25] Hess B A 1986 Phys. Rev. A 33 3742
[26] Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[27] Sanz M E, McCarthy M C and Thaddeus P 2003 J. Chem. Phys. 119 11715
[28] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of diatomic molecules (New York: Van Nostrand)
[29] Harris S M, Gottscho R A, Field R W and Barrow R F 1982 J. Mol. Spectrosc. 91 35
[30] Murty A N and Curl Jr R F 1969 J. Mol. Spectrosc. 30 102
[31] Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T and Jørgensen P 2005 J. Chem. Phys. 123 184107
[32] Green G J and Gole J L 1980 Chem. Phys. 46 67
[33] Coxon J A and Hajigeorgiou P G 1992 Chem. Phys. 167 327
[34] Fan Q C, Tian H R, Fan Z X, Li H D, Fu J, Ma J and Xie F 2023 Spectrochim. Acta A 287 122067
[35] Mummigatti V M and Jyoti B G 1977 Phys. Lett. A 63 88
[36] Li R, Sang J Q, Lin X H, Li J J, Liang G Y and Wu Y 2022 Chin. Phys. B 31 103101
[37] Lin X H, Liang G Y, Wang J G, Peng Y G, Shao B, Li R and Wu Y 2019 Chin. Phys. B 28 053101
[38] Liang G Y, Peng Y G, Li R, Wu Y and Wang J G 2020 Chin. Phys. Lett. 37 123101
[39] Liang G Y, Peng Y G, Li R, Wu Y and Wang J G 2020 Chin. Phys. B 29 023101 |
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