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Configuration interaction study on low-lying states of AlCl molecule |
| Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰)† |
| Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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Abstract High-level ab initio calculations of the Λ-S states for aluminum monoiodide (AlCl) molecule are performed by utilizing the explicitly correlated multireference configuration interaction (MRCI-F12) method. The Davidson correction and scalar relativistic correction are investigated in the calculations. Based on the calculation by the MRCI-F12 method, the spin-orbit coupling (SOC) effect is investigated with the state-interacting technique. The adiabatic potential energy curves (PECs) of the 13 Λ-S states and 24 Ω states are calculated. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. Finally, the transition properties of 0+(2)-X0+, 1(1)-X0+, and 1(2)-X0+ transitions are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the spontaneous radiative lifetimes.
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Received: 20 October 2020
Revised: 07 December 2020
Accepted manuscript online: 17 December 2020
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PACS:
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31.15.A-
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(Ab initio calculations)
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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.Bc
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(Potential energy surfaces for ground electronic states)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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| Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 11874177, 11874179, and 11574114), the Natural Science Foundation of Jilin Province, China (Grant No. 20180101289JC), and the High Performance Computing Center of Jilin University and High Performance Computing Cluster Tiger@IAMP (Theoretical Simulation Laboratory of Generalized Atomic, Molecular, and Energy Researches at Institute of Atomic and Molecular Physics). |
Corresponding Authors:
Bing Yan
E-mail: yanbing@jlu.edu.cn
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Cite this article:
Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰) Configuration interaction study on low-lying states of AlCl molecule 2021 Chin. Phys. B 30 053101
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[1] Cernicharo J and Guélin M 1987 Astron. Astrophys. 183 L10
[2] Rosenwaks S 1976 J. Chem. Phys. 65 3668
[3] Wan M J, Yuan D, Jin C G, Wang F H, Yang Y J, Yu Y and Shao J X 2016 J. Chem. Phys. 145 024309
[4] Wells N and Lane I C 2011 Phys. Chem. Chem. Phys. 13 19018
[5] Yang R, Tang B and Gao T 2016 Chin. Phys. B 25 043101
[6] Shuman E S, Barry J F and Demille D 2010 Nature 467 820
[7] Sharma D 1950 American Astronomical Society 113 210
[8] Hedderich H G, Dulick M and Bernath P F 1993 J. Chem. Phys. 99 8363
[9] Langhoff S R, Bauschlicher C W and Taylor P R 1988 J. Chem. Phys. 88 5715
[10] Dearden D V, Johnson R D and Hudgens J W 1993 J. Chem. Phys. 99 7521
[11] Saksena M D, Dixit V S and Singh M 1998 J. Mol. Spectrosc. 187 1
[12] Mahieu E, Dubqis I and Bredohl H 1989 J. Mol. Spectrosc. 134 317
[13] Rogowsiu D F and Fontijn A 1987 Chem. Phys. Lett. 137 219
[14] Brites D H V and Hochlaf M 2008 J. Phys. Chem. A 112 13419
[15] Yousefi M and Bernath P F 2018 The Astrophysical Journal Supplement Series 237 8
[16] Werner H J, Knowles P J, Knizia G, Manby F R and Schütz M 2012 Wires. Comput. Mol. Sci. 2 242
[17] Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[18] Werner H J and Meyer W 1980 J. Chem. Phys. 73 2342
[19] Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[20] Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[21] Peng D and Hirao K 2009 J. Chem. Phys. 130 044102
[22] Reiher M and Wolf A 2004 J. Chem. Phys. 121 10945
[23] Pitzer R M and Winter N W 1988 J. Phys. Chem. 92 3061
[24] Tilson J L and Ermler W C 2014 Theoretical Chemistry Accounts 133 1564
[25] Wyse F C and Gordy W 1972 J. Chem. Phys. 56 2130
[26] Jastrzebski W, Kowalczyk P, Szczepkowski J, Allouche A R, Crozet P and Ross A J 2015 J. Chem. Phys. 113 2116
[27] Martin W C and Zalubas R 1979 J. Phys. Chem. Ref. Data 8 817
[28] Radziemski L J 1969 J. Opt. Soc. Am. 59 424
[29] Radziemski J, Leon J and Kaufman V 1974 J. Opt. Soc. Am. 64 366
[30] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold)
[31] Ram R S, Rai S B, Upadhya K N and Rai D K 1982 Phys. Scr. 26 383
[32] Hildenbrand D L and Theard L P 1969 J. Chem. Phys. 50 5350
[33] Kumar Y, Khanna B N and Varshney D C 1985 Indian J. Pure Appl. Phys 23 128
[34] Le Roy R J 2017 J. Quantum Spectrosc. Radiat. Transfer 186 167-168
[35] Mahieu E, Dubois I and Bredohl H 1989 H. J. Mol. Spectrosc. 138 264 |
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