Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling

doi:10.1088/1674-1056/25/7/073101

中国物理B ›› 2016, Vol. 25 ›› Issue (7): 73101-073101.doi: 10.1088/1674-1056/25/7/073101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling

Wang Luo(罗旺), Rui Li(李瑞), Zhiqiang Gai(盖志强), RuiBo Ai(艾瑞波), Hongmin Zhang(张宏民), Xiaomei Zhang(张晓美), Bing Yan(闫冰)

1 College of Science, Qiqihar University, Qiqihar 161006, China;
2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
3 Department of Electronic Information, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
4 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China

收稿日期:2016-01-25 修回日期:2016-03-15 出版日期:2016-07-05 发布日期:2016-07-05
通讯作者: Rui Li, Bing Yan E-mail:lirei01@163.com;yanbing@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11404180 and 11574114 ), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).

Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling

Wang Luo(罗旺)^1,2, Rui Li(李瑞)¹, Zhiqiang Gai(盖志强)³, RuiBo Ai(艾瑞波)¹, Hongmin Zhang(张宏民)¹, Xiaomei Zhang(张晓美)^2,4, Bing Yan(闫冰)^2,4

1 College of Science, Qiqihar University, Qiqihar 161006, China;
2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
3 Department of Electronic Information, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
4 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China

Received:2016-01-25 Revised:2016-03-15 Online:2016-07-05 Published:2016-07-05
Contact: Rui Li, Bing Yan E-mail:lirei01@163.com;yanbing@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11404180 and 11574114 ), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).

摘要/Abstract

摘要： Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin-orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit (Pb (³P_g) + O(³P_g)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm^-1, for instance, X¹Σ⁺, 1³⁺, and 1³Σ^-, and their spin-orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X¹Σ⁺ and 1³Σ⁺ are consistent with the previous experimental results. The transition dipole moments from 1¹Π, 2¹Π, and 2¹Σ⁺ to X¹Σ⁺ and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1¹Π, 2¹Π, and 2¹Σ⁺ states are evaluated.

关键词: lead oxide, MRCI+Q method, dipole moments, transitional properties

Abstract: Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin-orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit (Pb (³P_g) + O(³P_g)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm^-1, for instance, X¹Σ⁺, 1³⁺, and 1³Σ^-, and their spin-orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X¹Σ⁺ and 1³Σ⁺ are consistent with the previous experimental results. The transition dipole moments from 1¹Π, 2¹Π, and 2¹Σ⁺ to X¹Σ⁺ and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 1¹Π, 2¹Π, and 2¹Σ⁺ states are evaluated.

Key words: lead oxide, MRCI+Q method, dipole moments, transitional properties

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)

罗旺, 李瑞, 盖志强, 艾瑞波, 张宏民, 张晓美, 闫冰. Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling[J]. 中国物理B, 2016, 25(7): 73101-073101.

Wang Luo(罗旺), Rui Li(李瑞), Zhiqiang Gai(盖志强), RuiBo Ai(艾瑞波), Hongmin Zhang(张宏民), Xiaomei Zhang(张晓美), Bing Yan(闫冰). Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling[J]. Chin. Phys. B, 2016, 25(7): 73101-073101.

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Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling

Configuration interaction studies on the spectroscopic properties of PbO including spin—orbit coupling

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