Molecular opacities of low-lying states of oxygen molecule

doi:10.1088/1674-1056/ab5fb6

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 23101-023101.doi: 10.1088/1674-1056/ab5fb6

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

Molecular opacities of low-lying states of oxygen molecule

Gui-Ying Liang(梁桂颖), Yi-Geng Peng(彭裔耕), Rui Li(李瑞), Yong Wu(吴勇), Jian-Guo Wang(王建国)

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

收稿日期:2019-10-23 修回日期:2019-12-02 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Yi-Geng Peng, Yong Wu E-mail:pygdmn@mail.ustc.edu.cn;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 National Natural Science Foundation of China (Grant Nos. 11934004, 11404180, and 11604052), and the China Postdoctoral Science Foundation (Grant No. 2018M631404).

Molecular opacities of low-lying states of oxygen molecule

Gui-Ying Liang(梁桂颖)¹, Yi-Geng Peng(彭裔耕)¹, Rui Li(李瑞)^1,3, Yong Wu(吴勇)^1,2, Jian-Guo Wang(王建国)¹

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

Received:2019-10-23 Revised:2019-12-02 Online:2020-02-05 Published:2020-02-05
Contact: Yi-Geng Peng, Yong Wu E-mail:pygdmn@mail.ustc.edu.cn;wu_yong@iapcm.ac.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0402300), the National Natural Science Foundation of China (Grant Nos. 11934004, 11404180, and 11604052), and the China Postdoctoral Science Foundation (Grant No. 2018M631404).

摘要/Abstract

摘要： The X³Σ_g^-, A'³△_u, A³Σ_u⁺, 1³Π_g, and B³Σ_u^- electronic states of oxygen molecule (O₂) are calculated by the multiconfiguration self-consisted filed (MRCI) + Q method with the scalar relativistic correction and core-valence correlation correction. The obtained spectroscopic constants of the low-lying bound states are in excellent agreement with measurements. Based on the accurately calculated structure parameters, the opacities of the oxygen molecule at the temperatures of 1000 K, 2000 K, 2500 K, and 5000 K under a pressure of 100 atm (1 atm=1.01325×10⁵ Pa) and the partition functions between 10 K and 10⁴ K are obtained. It is found that with the increase of temperature, the opacities for transitions in a long wavelength range are enlarged because of the larger population on excited electronic states at the higher temperatures.

关键词: oxygen molecule, transition dipole moments, opacities

Abstract: The X³Σ_g^-, A'³△_u, A³Σ_u⁺, 1³Π_g, and B³Σ_u^- electronic states of oxygen molecule (O₂) are calculated by the multiconfiguration self-consisted filed (MRCI) + Q method with the scalar relativistic correction and core-valence correlation correction. The obtained spectroscopic constants of the low-lying bound states are in excellent agreement with measurements. Based on the accurately calculated structure parameters, the opacities of the oxygen molecule at the temperatures of 1000 K, 2000 K, 2500 K, and 5000 K under a pressure of 100 atm (1 atm=1.01325×10⁵ Pa) and the partition functions between 10 K and 10⁴ K are obtained. It is found that with the increase of temperature, the opacities for transitions in a long wavelength range are enlarged because of the larger population on excited electronic states at the higher temperatures.

Key words: oxygen molecule, transition dipole moments, opacities

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

31.50.Df

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

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.

Gui-Ying Liang(梁桂颖), Yi-Geng Peng(彭裔耕), Rui Li(李瑞), Yong Wu(吴勇), Jian-Guo Wang(王建国). Molecular opacities of low-lying states of oxygen molecule[J]. Chin. Phys. B, 2020, 29(2): 23101-023101.

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Molecular opacities of low-lying states of oxygen molecule

Molecular opacities of low-lying states of oxygen molecule

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