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Theoretical study on low-lying excited states of B3 molecule |
| Mu-Hong Hu(胡木宏)1,†, Zhi-Xue Zhao(赵志学)1, Xin-Yi Li(李馨怡)1, Li-Dan Xiao(肖利丹)2, and Bing Yan(闫冰)2,á |
1 School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China;
2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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Abstract The electronic states of the smallest boron cluster B$_{3}$ with excitation energies up to 5 eV are systematically investigated. Geometries and spectroscopic constants for the low-lying electronic states were calculated using the multireference configuration interaction method with Davidson correction (MRCI$+$Q). The nondegenerate 1$\,{}^{2}$B$_{2}$ and 2$\,{}^{2}$A$_{1}$ states are arising from the degenerate $\,{}^{2}$E$'$ state in $D_{3h}$ symmetry, this is also the case for 2$\,{}^{2}$B$_{2}$ and 3$\,{}^{2}$A$_{1}$. Furthermore, vertical excitation energies, oscillator strengths, main configurations, and transitions of the excited state of B$_{3}$ were determined. Notably, the theoretically predicted wavelengths for the X$\,{}^{2}$A$_{1}\to\; $2$\,{}^{2}$A$_{1}$ and X$\,{}^{2}$A$_{1} {} \to\; $2$\,{}^{2}$B$_{2}$ electronic transitions (728 nm and 457 nm, respectively) exhibit excellent agreements with experimental absorption bands observed at 736 nm and 458 nm. These theoretical findings provide critical insights into the electronic structure and geometric configuration of the B$_{3}$ cluster.
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Received: 13 May 2025
Revised: 08 July 2025
Accepted manuscript online: 23 July 2025
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PACS:
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31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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33.15.-e
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(Properties of molecules)
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33.15.Bh
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(General molecular conformation and symmetry; stereochemistry)
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33.20.-t
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(Molecular spectra)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12274178). |
Corresponding Authors:
Mu-Hong Hu, Bing Yan
E-mail: humuhong@163.com;yanbing@jlu.edu.cn
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Cite this article:
Mu-Hong Hu(胡木宏), Zhi-Xue Zhao(赵志学), Xin-Yi Li(李馨怡), Li-Dan Xiao(肖利丹), and Bing Yan(闫冰) Theoretical study on low-lying excited states of B3 molecule 2026 Chin. Phys. B 35 013102
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