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Low-lying electronic states of rhodium monocarbide and iridium monocarbide |
| Yubing Ren(任宇冰)1,2, Kaijie Zhang(张凯杰)1,2, Bing Yan(闫冰)3,†, 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;
3 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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Abstract This article presents a theoretical exploration of the electronic spectra of two cobalt group monocarbide molecules, RhC and IrC, utilizing the complete active space second-order perturbation theory (CASPT2) method. It encompasses all the low-lying $\varLambda$-$S$ and $\varOmega$ states below 4 eV (approximately 32000 cm$^{-1}$). The theoretical findings corroborate the previously established ground states: the ${\rm X}{ }^2\Sigma^+_{1/2}$ state for RhC and the ${\rm X}_1{ }^2\Delta_{5/2}$ state for IrC, alongside the closely lying first excited state ${\rm X}_2{ }^2\Sigma^+_{1/2}$. Additionally, a couple of excited states observed experimentally have been reasonably assigned based on these theoretical results, and the derived spectroscopic constants and radiative lifetimes (for RhC only) are generally consistent with available experimental data. These theoretical insights not only deepen our understanding of the electronic structures of RhC and IrC but also lay the groundwork for subsequent spectroscopic research on these two molecules.
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Received: 11 September 2025
Revised: 10 October 2025
Accepted manuscript online: 14 October 2025
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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 Nos. 22073072 and 12274178) and the Double First-Class University Construction Project of Northwest University. |
Cite this article:
Yubing Ren(任宇冰), Kaijie Zhang(张凯杰), Bing Yan(闫冰), and Wenli Zou(邹文利) Low-lying electronic states of rhodium monocarbide and iridium monocarbide 2026 Chin. Phys. B 35 083101
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[1] Tian D, Denny S R, Li K, Wang H, Kattel S and Chen J G 2021 Chem. Soc. Rev. 50 12338
[2] Ma X, Ge Y, Hou Y, Shi K, Zhang J, Yue G, Tao Q and Zhu P 2025 Chin. Phys. B 34 086104
[3] Bannikov V V, Shein I R and Ivanovskii A L 2009 Phys. Status Solidi RRL 3 218
[4] Zhao Z, Xu L, Wang M, Cui L, Wang L M, He J, Liu Z and Tian Y 2010 Phys. Status Solidi RRL 4 230
[5] Lagerqvist A, Neuhaus H and Scullman R 1965 Zeitschrift fur Natur-forschung 20a 751
[6] Lagerqvist A and Scullman R 1966 Arkiv for Fysik32 479
[7] Korwar V M 1967 Proc. Phys. Soc. 92 523
[8] Kaving B and Scullman R 1969 J. Mol. Spectrosc. 32 475
[9] Brom Jr. J M, Graham W R M and Weltner Jr. W 1972 J. Chem. Phys. 57 4116
[10] Li X and Wang L S 1998 J. Chem. Phys. 109 5264
[11] Balfour W J, Fougere S G, Heuff R F, Qian C X W and Zhou C 1999 J. Mol. Spectrosc. 198 393
[12] Gong Y, Andrews L, Gonçalves A P, Pereira C C L and Marçalo J 2012 Chem. Phys. Lett. 528 7
[13] Jansson K, Scullman R and Yttermo B 1969 Chem. Phys. Lett. 4 188
[14] Jansson K and Scullman R 1970 J. Mol. Spectrosc. 36 248
[15] Marr A J, Flores M E and Steimle T C 1996 J. Chem. Phys. 104 8183
[16] Ma T, Leung J W H and Cheung A S C 2004 Chem. Phys. Lett. 385 259
[17] Pang H F and Cheung A S C 2009 Chem. Phys. Lett. 471 194
[18] Auwera-Mahieu A V and Drowart J 1967 Chem. Phys. Lett. 1 311
[19] McIntyre N S, Auwera-Mahieu A V and Drowart J 1968 Trans. Faraday Soc. 64 3006
[20] Tomchak K H and Morse M D 2025 J. Phys. Chem. A 129 8563
[21] Merriles D M, Barrera-Casas Y, Knapp A S and Morse M D 2024 J. Chem. Phys. 160 084303
[22] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure, volume IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold)
[23] Shim I and Gingerich K A 1984 J. Chem. Phys. 81 5937
[24] Mains G J and White J M 1991 J. Phys. Chem. 95 112
[25] Tan H, Liao M and Balasubramanian K 1997 Chem. Phys. Lett. 280 423
[26] Stevens F, Van Speybroeck V, Carmichael I, Callens F and Waroquier M 2006 Chem. Phys. Lett. 421 281
[27] Wang J, Sun X and Wu Z 2006 Chem. Phys. Lett. 426 141
[28] Jia L C, Zhao R N, Han J G, Sheng L S and Cai W P 2008 J. Phys. Chem. A 112 4375
[29] Kharat B, Deshmukh S B and Chaudhari A 2009 Int. J. Quantum Chem. 109 1103
[30] Jensen K P 2009 J. Phys. Chem. A 113 10133
[31] Wang J, Manivasagam S and Wilson A K 2015 J. Chem. Theory Comput. 11 5865
[32] Tan H, Liao M and Balasubramanian K 1997 Chem. Phys. Lett. 280 219
[33] Xie X G, Bi X J, Cao H and Dai S S 1998 Chin. Chem. Lett. 9 1133
[34] Wang J, Sun X and Wu Z 2007 J. Clust. Sci. 18 333
[35] Liu W and Peng D 2009 J. Chem. Phys. 131 031104
[36] Peng D and Reiher M 2012 Theor. Chem. Acc. 131 1081
[37] Zobel J P, Widmark P O and Veryazov V 2020 J. Chem. Theory Comput. 16 278
[38] Zobel J P, Widmark P O and Veryazov V 2021 J. Chem. Theory Comput. 17 3233
[39] Andersson K, Malmqvist P A, Roos B O, Sadlej A J and Wolinski K 1990 J. Phys. Chem. 94 5483
[40] Andersson K, Malmqvist P A and Roos B O 1992 J. Chem. Phys. 96 1218
[41] Ghigo G, Roos B O and Malmqvist P A 2004 Chem. Phys. Lett. 396 142
[42] Battaglia S, Fransen L, Galv an I F and Lindh R 2022 J. Chem. Theory Comput. 18 4814
[43] Battaglia S and Lindh R 2021 J. Chem. Phys. 154 034102
[44] Malmqvist P A and Roos B O 1989 Chem. Phys. Lett. 155 189
[45] Schimmelpfennig B 1996 AMFI: atomic mean field integral program (University of Stockholm, Stockholm, Sweden)
[46] 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
[47] Fdez Galvan I, Vacher M, Alavi A, et. al. 2019 J. Chem. Theory Comput. 15 5925
[48] Aquilante F, Autschbach J, Baiardi A, et. al. 2020 J. Chem. Phys. 152 214117
[49] Li C and Zou W 2026 Chem. Phys. Lett. 882 142454
[50] Le Roy R J 2017 J. Quant. Spectrosc. Radiat. Transf. 186 167
[51] Lu T and Chen F 2012 J. Comput. Chem. 33 580
[52] Lu T 2024 J. Chem. Phys. 161 082503
[53] 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)
[54] Tzeli D and Mavridis A 2006 J. Phys. Chem. A 110 8952
[55] Kramida A, Ralchenko Y, Reader J and Team N A Dec. 2024 NIST Atomic Spectra Database (version 5.12) (Gaithersburg: National Institute of Standards and Technology)
[56] Xiao L, Yang Y, Zou W and Yan B 2025 Mol. Phys. 123 e2361116
[57] Peterson K A, Figgen D, Dolg M and Stoll H 2007 J. Chem. Phys. 126 124101
[58] Kendall R A, Dunning T H and Harrison R J 1992 J. Chem. Phys. 96 6796
[59] Zou W and Suo B 2016 J. Phys. Chem. A 120 6357
[60] Fougere S G 2000 The Electronic Structure and Spectroscopy of Rhodium Diatomic Molecules (PhD Dissertation, British Columbia: University of Victoria). p. 116
[61] Yan W and Zou W 2023 Chin. Phys. B 32 113101
[62] Kraka E, Larsson J A and Cremer D 2010 Computational Spectroscopy Ed. by Grunenberg J (New York: Wiley) pp. 105–149
[63] Tomchak K H and Morse M D 2025 J. Phys. Chem. A 129 8563 |
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