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Theoretical study on the transition properties of AlF |
| Yun-Guang Zhang(张云光)†, Ling-Ling Ji(吉玲玲), Ru Cai(蔡茹),Cong-Ying Zhang(张聪颖), and Jian-Gang Xu(徐建刚)‡ |
| School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China |
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Abstract Potential energy curves of the X$^{1}\Sigma ^{+}$ and A$^{1}\Pi $ states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI$+$Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A$^{1}\Pi \leftrightarrow {\rm X}^{1}\Sigma^{+}$ transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X$^{1}\Sigma^{+}$ and A$^{1}\Pi $ states are calculated. It is shown that the AlF molecule has high diagonal Franck-Condon factors ($f_{00}=0.9949$ and $f_{11}=0.9854$) and large Einstein coefficients for the transition of A$^{1}\Pi {(\nu }'=0)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }''=0)$. In addition, the radiative lifetimes of the vibrational levels are close to 10$^{-9}$ s for the A$^{1}\Pi $ state. The line intensities of the A$^{1}\Pi {\rm (\nu }'=4-15)\leftrightarrow {\rm X}^{1}\Sigma^{+}{\rm (\nu }''=0)$ transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space.
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Received: 05 August 2021
Revised: 02 November 2021
Accepted manuscript online:
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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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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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37.10.Mn
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(Slowing and cooling of molecules)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant No.11947127) and the Shaanxi Natural Science Foundation,China (Grant No.2018JM1053). |
Corresponding Authors:
Yun-Guang Zhang,E-mail:zygsr2010@163.com;Jian-Gang Xu,E-mail:xjgo@xupt.edu.cn
E-mail: zygsr2010@163.com;xjgo@xupt.edu.cn
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| About author: 2021-11-4 |
Cite this article:
Yun-Guang Zhang(张云光), Ling-Ling Ji(吉玲玲), Ru Cai(蔡茹),Cong-Ying Zhang(张聪颖), and Jian-Gang Xu(徐建刚) Theoretical study on the transition properties of AlF 2022 Chin. Phys. B 31 053101
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