中国物理B ›› 2026, Vol. 35 ›› Issue (1): 13102-013102.doi: 10.1088/1674-1056/adf31d
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
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
摘要： 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.
中图分类号: (Theory of electronic structure, electronic transitions, and chemical binding)
- 31.10.+z