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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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[1] Liu Y, Wang L, Lei Y, Suo B, Zhang Y and Zou W 2023 Chem. Phys. Lett. 829 140692 [2] Balfour W J and Ram R S 1984 J. Mol. Spectrosc. 105 360 [3] Gatterer A, Junkes J, Salpeter E W and Rosen B 1957 Molecular Spectra of Metallic Oxides (Vatican City:Specola Vaticana) [4] Raziunas V, Macur G and Katz S 1965 J. Chem. Phys. 43 1010 [5] Weltner W Jr 1978 Ber. Bunsenges. Phys. Chem. 82 80 [6] Zhou M, Citra A, Liang B and Andrews L 2000 J. Phys. Chem. A 104 3457 [7] Yao C, Guan W, Song P, Su Z M, Feng J D, Yan L K and Wu Z J 2007 Theor. Chem. Acc. 117 115 [8] Dai G L and Wang C F 2012 Russ. J. Phys. Chem. A 86 798 [9] Liu W and Peng D 2009 J. Chem. Phys. 131 031104 [10] Peng D and Reiher M 2012 Theor. Chem. Acc. 131 1081 [11] Zobel J P, Widmark P O and Veryazov V 2020 J. Chem. Theory Comput. 16 278 [12] Zobel J P, Widmark P O and Veryazov V 2021 J. Chem. Theory Comput. 17 3233 [13] Battaglia S and Lindh R 2021 J. Chem. Phys. 154 034102 [14] Angeli C, Borini S, Cestari M and Cimiraglia R 2004 J. Chem. Phys. 121 4043 [15] Forsberg N and Malmqvist P Å 1997 Chem. Phys. Lett. 274 196 [16] Ghigo G, Roos B O and Malmqvist P Å 2004 Chem. Phys. Lett. 396 142 [17] Malmqvist P Å and Roos B O 1989 Chem. Phys. Lett. 155 189 [18] Schimmelpfennig B 1996 AMFI:atomic mean field integral program (Stockholm:University of Stockholm, Sweden) [19] Roos B O and Malmqvist P Å 2004 Phys. Chem. Chem. Phys. 6 2919 [20] Zhang Y, Suo B, Wang Z, Zhang N, Li Z, Lei Y, Zou W, Gao J, Peng D, Pu Z, Xiao Y, Sun Q, Wang F, Ma Y, Wang X, Guo Y and Liu W 2020 J. Chem. Phys. 152 064113 [21] Suo B, Lei Y, Han H and Wang Y 2018 Mol. Phys. 116 1051 [22] Fdez Galván I, Vacher M, Alavi A, et al. 2019 J. Chem. Theory Comput. 15 5925 [23] Aquilante F, Autschbach J, Baiardi A, et al. 2020 J. Chem. Phys. 152 214117 [24] Le Roy R J 2017 J. Quantum Spectrosc. Radiat. Transfer 186 167 [25] Liu W and Hoffmann M R 2014 Theor. Chem. Acc. 133 1481 [26] Song Y, Guo Y, Lei Y, Zhang N and Liu W 2021 Top. Curr. Chem. 379 43 [27] Glendening E D, Badenhoop J K, Reed A E, Carpenter J E, Bohmann J A, Morales C M, Landis C R and Weinhold F 2013 NBO version 6.0 (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI) [28] Kraka E, Larsson J A and Cremer D 2010 Computational Spectroscopy, ed. Grunenberg J (New York:Wiley) pp. 105-149 [29] Kalescky R, Kraka E and Cremer D 2013 J. Phys. Chem. A 117 8981 [30] Herzberg G 1950 Molecular Spectra and Molecular Structure, Vol. I, Spectra of Diatomic Molecules, 2nd Edn. (Princeton:D. Van Nostrand) pp. 18-21 [31] Bai X L, Zhang X D, Zhang F Q and Steimle T C 2022 Chin. Phys. B 31 053301 |
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