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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.
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Received: 22 June 2023
Revised: 21 July 2023
Accepted manuscript online: 01 August 2023
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PACS:
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31.15.A-
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(Ab initio calculations)
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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31.15.am
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(Relativistic configuration interaction (CI) and many-body perturbation calculations)
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36.20.Kd
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(Electronic structure and spectra)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 22073072) and the Double FirstClass University Construction Project of Northwest University. |
Corresponding Authors:
Wenli Zou
E-mail: zouwl@nwu.edu.cn
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Cite this article:
Wen Yan(严汶) and Wenli Zou(邹文利) Low-lying electronic states of osmium monoxide OsO 2023 Chin. Phys. B 32 113101
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