A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation
Abstract The potential energy curves, dipole moments and transition dipole moments of the 14 Λ–S states and 30 Ω states of TlBr+ cation were performed using the multi-reference configuration interaction method. The Davidson correction and spin–orbit coupling effects were also considered. The spectro...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-01-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-85764-y |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832594849358938112 |
|---|---|
| author | Ming-jie Wan Zheng-ce Jiang Bary Ghulam Xing-yong Huang Duo-hui Huang |
| author_facet | Ming-jie Wan Zheng-ce Jiang Bary Ghulam Xing-yong Huang Duo-hui Huang |
| author_sort | Ming-jie Wan |
| collection | DOAJ |
| description | Abstract The potential energy curves, dipole moments and transition dipole moments of the 14 Λ–S states and 30 Ω states of TlBr+ cation were performed using the multi-reference configuration interaction method. The Davidson correction and spin–orbit coupling effects were also considered. The spectroscopic properties and transition properties of TlBr+ cation were reported at the first time. The results show that the X 2Π is the ground state and the A 2Σ+ is the first excited state, which are both weakly bound states. 14 Λ–S states are all electronically bound except for the 24Π state, which is repulsive. The phenomenon of avoided crossing in the Ω states occurs in the energy region between 30,000 and 50,000 cm−1. The Franck–Condon factors, radiative lifetimes and emission coefficients between the $$A{}^{2}\Sigma_{1/2}^{ + } \to X{}^{2}\Pi_{3/2}$$ and $$X{}^{2}\Pi_{{{1}/2}} \to X{}^{2}\Pi_{3/2}$$ transitions are both calculated. The results indicated that the radiative lifetimes of the $$A{}^{2}\Sigma_{1/2}^{ + }$$ and $$X{}^{2}\Pi_{{{1}/2}}$$ states are too large to laser cooling TlBr+ cation, laser cooling of TlBr+ cation is not feasible. These results provide a theoretical basis to explore the spectroscopic properties of TlBr+ cation. |
| format | Article |
| id | doaj-art-a36baa4b72754a7e87d0d24a86f3a797 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-a36baa4b72754a7e87d0d24a86f3a7972025-01-19T12:17:20ZengNature PortfolioScientific Reports2045-23222025-01-0115111110.1038/s41598-025-85764-yA theoretical investigation of spectroscopy properties and transition properties of TlBr+ cationMing-jie Wan0Zheng-ce Jiang1Bary Ghulam2Xing-yong Huang3Duo-hui Huang4Computational Physics Key Laboratory of Sichuan Province, Yibin UniversityComputational Physics Key Laboratory of Sichuan Province, Yibin UniversityComputational Physics Key Laboratory of Sichuan Province, Yibin UniversityComputational Physics Key Laboratory of Sichuan Province, Yibin UniversityComputational Physics Key Laboratory of Sichuan Province, Yibin UniversityAbstract The potential energy curves, dipole moments and transition dipole moments of the 14 Λ–S states and 30 Ω states of TlBr+ cation were performed using the multi-reference configuration interaction method. The Davidson correction and spin–orbit coupling effects were also considered. The spectroscopic properties and transition properties of TlBr+ cation were reported at the first time. The results show that the X 2Π is the ground state and the A 2Σ+ is the first excited state, which are both weakly bound states. 14 Λ–S states are all electronically bound except for the 24Π state, which is repulsive. The phenomenon of avoided crossing in the Ω states occurs in the energy region between 30,000 and 50,000 cm−1. The Franck–Condon factors, radiative lifetimes and emission coefficients between the $$A{}^{2}\Sigma_{1/2}^{ + } \to X{}^{2}\Pi_{3/2}$$ and $$X{}^{2}\Pi_{{{1}/2}} \to X{}^{2}\Pi_{3/2}$$ transitions are both calculated. The results indicated that the radiative lifetimes of the $$A{}^{2}\Sigma_{1/2}^{ + }$$ and $$X{}^{2}\Pi_{{{1}/2}}$$ states are too large to laser cooling TlBr+ cation, laser cooling of TlBr+ cation is not feasible. These results provide a theoretical basis to explore the spectroscopic properties of TlBr+ cation.https://doi.org/10.1038/s41598-025-85764-ySpectroscopic parametersSpin–orbit coupling effectsAvoided crossingRadiative lifetimesFranck–Condon factors |
| spellingShingle | Ming-jie Wan Zheng-ce Jiang Bary Ghulam Xing-yong Huang Duo-hui Huang A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation Scientific Reports Spectroscopic parameters Spin–orbit coupling effects Avoided crossing Radiative lifetimes Franck–Condon factors |
| title | A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation |
| title_full | A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation |
| title_fullStr | A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation |
| title_full_unstemmed | A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation |
| title_short | A theoretical investigation of spectroscopy properties and transition properties of TlBr+ cation |
| title_sort | theoretical investigation of spectroscopy properties and transition properties of tlbr cation |
| topic | Spectroscopic parameters Spin–orbit coupling effects Avoided crossing Radiative lifetimes Franck–Condon factors |
| url | https://doi.org/10.1038/s41598-025-85764-y |
| work_keys_str_mv | AT mingjiewan atheoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT zhengcejiang atheoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT baryghulam atheoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT xingyonghuang atheoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT duohuihuang atheoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT mingjiewan theoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT zhengcejiang theoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT baryghulam theoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT xingyonghuang theoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation AT duohuihuang theoreticalinvestigationofspectroscopypropertiesandtransitionpropertiesoftlbrcation |