Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions

doi:10.1088/1674-1056/28/7/073101

中国物理B ›› 2019, Vol. 28 ›› Issue (7): 73101-073101.doi: 10.1088/1674-1056/28/7/073101

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

Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions

Qiao-Xia Wang(王巧霞), Yu-Min Wang(王玉敏), Ri Ma(马日), Bing Yan(闫冰)

Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin Province, Institution of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2019-04-22 修回日期:2019-04-30 出版日期:2019-07-05 发布日期:2019-07-05
通讯作者: Ri Ma, Bing Yan E-mail:rma@jlu.edu.cn;yanbing@jlu.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 91750104, 11574114, and 11874177), and the Natural Science Foundation of Jilin Province, China (Grant No. 20160101332JC).

Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions

Qiao-Xia Wang(王巧霞), Yu-Min Wang(王玉敏), Ri Ma(马日), Bing Yan(闫冰)

Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin Province, Institution of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2019-04-22 Revised:2019-04-30 Online:2019-07-05 Published:2019-07-05
Contact: Ri Ma, Bing Yan E-mail:rma@jlu.edu.cn;yanbing@jlu.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 91750104, 11574114, and 11874177), and the Natural Science Foundation of Jilin Province, China (Grant No. 20160101332JC).

摘要/Abstract

摘要：

The potential energy curves, spectroscopic constants, and low-lying vibration-rotation levels of ground-state O₂ and its cation O₂⁺ and anion O₂^- were calculated with the explicitly correlated multireference configuration interaction method. The zeroth-order reference wavefunction was treated with the complete active space multiconfigurational self-consistent field method, in which the active space was carefully selected, and an additional molecular orbital π_u was added into the full valence active space. The electron correlation of the 1s core in the oxygen atom was considered in the computations. The Davidson correction on molecular energy was considered to account for higher electron excitation. The relativistic effects, including the scalar relativistic effect and spin-orbit coupling, were considered in the computation of potential energy curves. These physical effects on the spectroscopic constants were examined. The low-lying levels of vibration-rotation spectra of O₂ and its ions were determined based on the computed potential energy curves. Comparisons with available experiments were made and excellent agreement was obtained for the vibrational and rotational parameters. The spectroscopic constants and vibration-rotation spectrum of O₂^-, which is sparse in experiments, were provided. Our study will shed some light on further theoretical and experimental studies on these simple but important molecular systems.

关键词: O₂ molecule/molecular ion, explicitly correlated multireference configuration interaction, spectroscopic constant, vibration-rotation spectrum

Abstract:

Key words: O₂ molecule/molecular ion, explicitly correlated multireference configuration interaction, spectroscopic constant, vibration-rotation spectrum

中图分类号: (Ab initio calculations)

31.15.A-

31.15.V- (Electron correlation calculations for atoms, ions and molecules) 31.15.vn (Electron correlation calculations for diatomic molecules) 31.50.Bc (Potential energy surfaces for ground electronic states)

王巧霞, 王玉敏, 马日, 闫冰. Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions[J]. 中国物理B, 2019, 28(7): 73101-073101.

Qiao-Xia Wang(王巧霞), Yu-Min Wang(王玉敏), Ri Ma(马日), Bing Yan(闫冰). Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions[J]. Chin. Phys. B, 2019, 28(7): 73101-073101.

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Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions

Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions

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