Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation

doi:10.1088/1674-1056/23/5/053101

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/23/5/053101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation

李瑞^a, 张晓美^b, 金明星^b, 徐海峰^b, 闫冰^b

a Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2013-12-17 修回日期:2014-01-15 出版日期:2014-05-15 发布日期:2014-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11034003, 11074095, and 11274140), the Natural Science Foundation of Heilongjiang Province, China (Grant No. F201335), and the Scientific and Technological Research Foundation of Qiqihar, China (Grant No. GYGG-201209-1).

Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation

Li Rui (李瑞)^a, Zhang Xiao-Mei (张晓美)^b, Jin Ming-Xing (金明星)^b, Xu Hai-Feng (徐海峰)^b, Yan Bing (闫冰)^b

a Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2013-12-17 Revised:2014-01-15 Online:2014-05-15 Published:2014-05-15
Contact: Li Rui, Jin Ming-Xing E-mail:lirei01@163.com;mxjin@jlu.edu.cn
About author:31.50.Df; 31.15.aj; 31.15.ag
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11034003, 11074095, and 11274140), the Natural Science Foundation of Heilongjiang Province, China (Grant No. F201335), and the Scientific and Technological Research Foundation of Qiqihar, China (Grant No. GYGG-201209-1).

摘要/Abstract

摘要： The 18 Λ-S states correlated to the lowest dissociation limit of SiTe were calculated by using a high-level multireference configuration interaction (MRCI) method, including scalar relativistic and spin-orbit coupling effects. Based on the calculated potential energy curves, the spectroscopic constants of bound states were determined, which are well consistent with previous experimental results. The spin-orbit matrix elements between the Λ-S states were computed, which lead to an in-depth understanding of perturbations on the electronic state a³Π. Finally, the transition dipole moments of allowed transitions A¹Π-X¹Σ⁺, E¹Σ⁺-X¹Σ⁺, a³Π-d³Δ, a³Π-a'³Σ⁺, a³Π-e³Σ^-, and the radiative lifetimes of A¹Π, E¹Σ⁺, and a³Π were evaluated.

关键词: silicon monotelluride (SiTe), spectroscopic constants, transition dipole moment, radiative lifetime

Abstract: The 18 Λ-S states correlated to the lowest dissociation limit of SiTe were calculated by using a high-level multireference configuration interaction (MRCI) method, including scalar relativistic and spin-orbit coupling effects. Based on the calculated potential energy curves, the spectroscopic constants of bound states were determined, which are well consistent with previous experimental results. The spin-orbit matrix elements between the Λ-S states were computed, which lead to an in-depth understanding of perturbations on the electronic state a³Π. Finally, the transition dipole moments of allowed transitions A¹Π-X¹Σ⁺, E¹Σ⁺-X¹Σ⁺, a³Π-d³Δ, a³Π-a'³Σ⁺, a³Π-e³Σ^-, and the radiative lifetimes of A¹Π, E¹Σ⁺, and a³Π were evaluated.

Key words: silicon monotelluride (SiTe), spectroscopic constants, transition dipole moment, radiative lifetime

中图分类号: (Potential energy surfaces for excited electronic states)

31.50.Df

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.15.ag (Excitation energies and lifetimes; oscillator strengths)

李瑞, 张晓美, 金明星, 徐海峰, 闫冰. Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation[J]. 中国物理B, 2014, 23(5): 53101-053101.

Li Rui (李瑞), Zhang Xiao-Mei (张晓美), Jin Ming-Xing (金明星), Xu Hai-Feng (徐海峰), Yan Bing (闫冰). Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation[J]. Chin. Phys. B, 2014, 23(5): 53101-053101.

参考文献 29

[1]	Campbell J M, Klapstein D, Dulick M, Bernath P F and Wallace L 1995 Astrophys. J. Supp. Ser. 101 237
[2]	Müller H S P, McCarthy M C, Bizzocchi L, Gupta H, Esser S, Lichau H, Caris M, Lewen F, Hahn J, Degli Esposti C, Schlemmer S and Thaddeus P 2007 Phys. Chem. Chem. Phys. 9 1579
[3]	Chattopadhyaya S, Chattopadhyay A and Das K K 2003 J. Phys. Chem. A 107 148
[4]	Xu G L, Lü W J, Liu Y F, Zhu Z L, Zhang X Z and Sun J F 2008 Chin. Phys. B 17 4481
[5]	Xu G L, Liu X F, Xie H X, Zhang X Z and Liu Y F 2011 Chin. Phys. B 20 013101
[6]	Barrow R F 1939 Proc. Phys. Soc. 51 267
[7]	Vago E E and Barrow R F 1946 Proc. Phys. Soc. 58 538
[8]	Bosser G and Lebreton J 1983 J. Phys. B 16 39
[9]	Lakshminarayana G and Gopal S 1990 Pramana 35 519
[10]	Gopal S, Singh M and Lakshminarayana G 1992 Can. J. Phys. 70 291
[11]	Exsteen G, Drowart J, Vander Auwera-Mahieu A and Callaerts R 1967 J. Phys. Chem. 71 4130
[12]	Ohare P A G 1993 J. Phys. Chem. Ref. Data 22 1455
[13]	Chattopadhyaya S, Pramanik A, Banerjee A and Das K K 2006 J. Phys. Chem. A 110 12303
[14]	Hou S, Long M, Zheng R and Sun W 2010 Mol. Phys. 108 1491
[15]	Alizadeh D, Jamshidi Z and Shayesteh A 2013 Phys. Chem. Chem. Phys. 15 18678
[16]	Li R, Wei C, Sun Q, Sun E, Jin M, Xu H and Yan B 2014 J. Quant. Spectrosc. Radiat. Tran. 133 271
[17]	Werner H J, Knowles P J, Knizia G, et al. 2010 MOLPRO: a Package of ab initio Programs
[18]	Roos B O, Lindh R, Malmqvist P Å, Veryazov V and Widmark P O 2004 J. Phys. Chem. A 108 2851
[19]	Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
[20]	Werner H and Knowles P J 1985 J. Chem. Phys. 82 5053
[21]	Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[22]	Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[23]	Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[24]	Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[25]	Hess B A 1986 Phys. Rev. A 33 3742
[26]	Berning A, Schweizer M, Werner H J, Knowles P J and Palmieri P 2000 Mol. Phys. 98 1823
[27]	Le Roy R J 2002 LEVEL 7.5: a Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels
[28]	Giuliano B M, Bizzocchi L and Grabow J U 2008 J. Mol. Spectrosc. 251 261
[29]	Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules (New York: Van Nostrand-Reinhold)

Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation

Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 29

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yong Liu(刘勇), Lu-Lu Li(李露露), Li-Dan Xiao(肖利丹), and Bing Yan(闫冰). Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule[J]. 中国物理B, 2022, 31(8): 83101-083101.
[2]	Yun-Guang Zhang(张云光), Ling-Ling Ji(吉玲玲), Ru Cai(蔡茹),Cong-Ying Zhang(张聪颖), and Jian-Gang Xu(徐建刚). Theoretical study on the transition properties of AlF[J]. 中国物理B, 2022, 31(5): 53101-053101.
[3]	Rui Li(李瑞), Jiqun Sang(桑纪群), Xiaohe Lin(林晓贺), Jianjun Li(李建军), Guiying Liang(梁桂颖), and Yong Wu(吴勇). Molecule opacity study on low-lying states of CS[J]. 中国物理B, 2022, 31(10): 103101-103101.
[4]	徐建刚, 张聪颖, 张云光. Vibronic spectra of aluminium monochloride relevant to circumstellar molecule[J]. 中国物理B, 2020, 29(3): 33102-033102.
[5]	梁桂颖, 彭裔耕, 李瑞, 吴勇, 王建国. Molecular opacities of low-lying states of oxygen molecule[J]. 中国物理B, 2020, 29(2): 23101-023101.
[6]	N Lamoudi, F Talbi, M T Bouazza, M Bouledroua, K Alioua. Quantal studies of sodium 3p←3s photoabsorption spectra perturbed by ground lithium atoms[J]. 中国物理B, 2019, 28(6): 63202-063202.
[7]	林晓贺, 梁桂颖, 王建国, 彭裔耕, 邵彬, 李瑞, 吴勇. Molecule opacities of X²Σ⁺, A²Π, and B²Σ⁺ states of CS⁺[J]. 中国物理B, 2019, 28(5): 53101-053101.
[8]	李瑞, 梁桂颖, 林晓贺, 朱宇豪, 赵书涛, 吴勇. Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO[J]. 中国物理B, 2019, 28(4): 43102-043102.
[9]	崔洁, 徐建刚, 祁建霞, 窦戈, 张云光. Laser cooling of CH molecule: Insights from ab initio study[J]. 中国物理B, 2018, 27(10): 103101-103101.
[10]	张云光, 张华, 窦戈. Theoretical study of spin-forbidden cooling transitions of indium hydride using ab initio methods[J]. 中国物理B, 2017, 26(9): 93101-093101.
[11]	万明杰, 金成国, 虞游, 黄多辉, 邵菊香. Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule[J]. 中国物理B, 2017, 26(3): 33101-033101.
[12]	李松, 陈善俊, 陈艳, 陈朋. Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state[J]. 中国物理B, 2016, 25(3): 33101-033101.
[13]	张树东, 刘超. Low-lying electronic states of CuN calculated by MRCI method[J]. 中国物理B, 2016, 25(10): 103103-103103.
[14]	宋玉志, 张媛, 张路路, 高守宝, 孟庆田. Globally accurate ab initio based potential energy surface of H₂O⁺(X⁴A")[J]. 中国物理B, 2015, 24(6): 63101-063101.
[15]	周凌松, 闫冰, 金明星. Multireference calculations on low-lying states and X³Π_u-³Π_g absorption spectra of indium dimer[J]. Chin. Phys. B, 2013, 22(4): 43102-043102.