Explicitly correlated configuration interaction investigation on low-lying states of SiO+ and SiO

doi:10.1088/1674-1056/28/4/043102

中国物理B ›› 2019, Vol. 28 ›› Issue (4): 43102-043102.doi: 10.1088/1674-1056/28/4/043102

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO

Rui Li(李瑞), Gui-Ying Liang(梁桂颖), Xiao-He Lin(林晓贺), Yu-Hao Zhu(朱宇豪), Shu-Tao Zhao(赵书涛), Yong Wu(吴勇)

1 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
3 School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;
4 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China

收稿日期:2018-12-12 修回日期:2019-01-29 出版日期:2019-04-05 发布日期:2019-04-05
通讯作者: Rui Li, Yong Wu E-mail:lirei01@163.com;wu_yong@iapcm.ac.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0402300), the Science Challenge Project (Grant No. TZ2016005), the China Postdoctoral Science Foundation (Grant No. 2018M631404), the National Natural Science Foundation of China (Grant No. 11404180), the University Nursing Program for Yong Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), the Natural Science Research Project of Education Department of Anhui Province, China (Grant No. KJ2018A0342), and the Key Program of Excellent Youth Talent Project of Fuyang Normal University, China (Grant No. rcxm201801).

Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO

Rui Li(李瑞)^1,2, Gui-Ying Liang(梁桂颖)², Xiao-He Lin(林晓贺)², Yu-Hao Zhu(朱宇豪)², Shu-Tao Zhao(赵书涛)³, Yong Wu(吴勇)^2,4

1 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China;
2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
3 School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China;
4 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China

Received:2018-12-12 Revised:2019-01-29 Online:2019-04-05 Published:2019-04-05
Contact: Rui Li, Yong Wu E-mail:lirei01@163.com;wu_yong@iapcm.ac.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0402300), the Science Challenge Project (Grant No. TZ2016005), the China Postdoctoral Science Foundation (Grant No. 2018M631404), the National Natural Science Foundation of China (Grant No. 11404180), the University Nursing Program for Yong Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), the Natural Science Research Project of Education Department of Anhui Province, China (Grant No. KJ2018A0342), and the Key Program of Excellent Youth Talent Project of Fuyang Normal University, China (Grant No. rcxm201801).

摘要/Abstract

摘要：

SiO⁺ and SiO, which play vital roles in astrophysics and astrochemistry, have long attracted considerable attention. However, accurate information about excited states of SiO⁺ is still limited. In this work, the structures of 14 Λ-S states and 30Ω states of SiO⁺ are computed with explicitly correlated configuration interaction method. On the basis of the calculated potential energy curves of those Λ-S states and Ω states, the spectroscopic constants of bound states are evaluated, which are in good agreement with the latest experimental results. The predissociation mechanism of B²Σ⁺ state is illuminated with the aid of spin-orbit coupling matrix elements. On the basis of the calculated potential energy curves and transition dipole moments, the radiative lifetime for each of low-lying vibrational states B²Σ⁺ and A²Π is estimated. The laser cooling scheme of SiO⁺ is proposed by employing B²Σ⁺-X²Σ⁺ transition. Finally, the vertical ionization energy values from SiO (X¹Σ⁺) to ionic states:SiO⁺, X²Σ⁺, B²Σ⁺, and A²Π are calculated, which agree well with experimental measurements.

关键词: SiO⁺, explicitly correlated configuration interaction, transition dipole moment, ionization energy

Abstract:

Key words: SiO⁺, explicitly correlated configuration interaction, transition dipole moment, ionization energy

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, 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.

Rui Li(李瑞), Gui-Ying Liang(梁桂颖), Xiao-He Lin(林晓贺), Yu-Hao Zhu(朱宇豪), Shu-Tao Zhao(赵书涛), Yong Wu(吴勇). Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO[J]. Chin. Phys. B, 2019, 28(4): 43102-043102.

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Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO

Explicitly correlated configuration interaction investigation on low-lying states of SiO⁺ and SiO

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