Low-lying electronic states of osmium monoxide OsO

doi:10.1088/1674-1056/acec46

中国物理B ›› 2023, Vol. 32 ›› Issue (11): 113101-113101.doi: 10.1088/1674-1056/acec46

所属专题： SPECIAL TOPIC — Celebrating the 100th Anniversary of Physics Discipline of Northwest University

Low-lying electronic states of osmium monoxide OsO

Wen Yan(严汶)^1,2 and Wenli Zou(邹文利)^1,2,†

1 Institute of Modern Physics, Northwest University, Xi'an 710127, China;
2 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China

收稿日期:2023-06-22 修回日期:2023-07-21 接受日期:2023-08-01 出版日期:2023-10-16 发布日期:2023-11-07
通讯作者: Wenli Zou E-mail:zouwl@nwu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 22073072) and the Double FirstClass University Construction Project of Northwest University.

Low-lying electronic states of osmium monoxide OsO

Wen Yan(严汶)^1,2 and Wenli Zou(邹文利)^1,2,†

1 Institute of Modern Physics, Northwest University, Xi'an 710127, China;
2 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Xi'an 710127, China

Received:2023-06-22 Revised:2023-07-21 Accepted:2023-08-01 Online:2023-10-16 Published:2023-11-07
Contact: Wenli Zou E-mail:zouwl@nwu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 22073072) and the Double FirstClass University Construction Project of Northwest University.

摘要/Abstract

摘要： The ground state of osmium monoxide (OsO) has long been controversial. In this paper, the low-lying Λ-S and Ω electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculations. The ground state of OsO is unexpectedly the closed-shell ¹Σ+ state with a double bond instead of the previously reported ³Φ or ⁵Σ⁺ state; after including the spin-orbit coupling effects, the ground state becomes ³Π₂. With the help of the theoretical spectroscopic constants and transition dipole moments, the emission spectra in the region of 405 nm-875 nm are assigned. Our results will facilitate the future studies of absorption and emission spectra of OsO.

关键词: transition dipole moment, multi-reference second-order perturbation theory, spin-orbit coupling, exact two-component

Abstract: The ground state of osmium monoxide (OsO) has long been controversial. In this paper, the low-lying Λ-S and Ω electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculations. The ground state of OsO is unexpectedly the closed-shell ¹Σ+ state with a double bond instead of the previously reported ³Φ or ⁵Σ⁺ state; after including the spin-orbit coupling effects, the ground state becomes ³Π₂. With the help of the theoretical spectroscopic constants and transition dipole moments, the emission spectra in the region of 405 nm-875 nm are assigned. Our results will facilitate the future studies of absorption and emission spectra of OsO.

Key words: transition dipole moment, multi-reference second-order perturbation theory, spin-orbit coupling, exact two-component

中图分类号: (Ab initio calculations)

31.15.A-

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.15.am (Relativistic configuration interaction (CI) and many-body perturbation calculations) 36.20.Kd (Electronic structure and spectra)

Wen Yan(严汶) and Wenli Zou(邹文利). Low-lying electronic states of osmium monoxide OsO[J]. 中国物理B, 2023, 32(11): 113101-113101.

Wen Yan(严汶) and Wenli Zou(邹文利). Low-lying electronic states of osmium monoxide OsO[J]. Chin. Phys. B, 2023, 32(11): 113101-113101.

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Low-lying electronic states of osmium monoxide OsO

Low-lying electronic states of osmium monoxide OsO

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