MRCI＋Q study of the low-lying electronic states of CdF including spin-orbit coupling
Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate...
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| Published in | Chinese physics B Vol. 26; no. 2; pp. 152 - 160 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.02.2017
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| Subjects | |
| Online Access | Get full text |
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| Summary: | Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed. |
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| Bibliography: | CdF spin–orbit coupling effect potential energy curves spectroscopic constant Shu-Tao Zhao1, Bing Yan2, Rui Li3, Shan Wu1, Qiu-Ling Wang1 （1. School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China; 2. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy （Jilin University） Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; 3.Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China） Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction（MRCI ＋ Q）. Adiabatic potential energy curves（PECs） of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd（~1S_g） ＋ F（~2P_u） and Cd（~3P_u） ＋ F（~2P_u） have been constructed. For the bound Λ–S and ？ states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments（DMs） of 2 Σ＋ and 2Π are determined, and the spin–orbit（SO） matrix elements between each pair of X2Σ＋, 22Σ＋, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors（FCFs）, the transition dipole moments（TDMs）, and radiative lifetimes of low-lying states-the ground state X2Σ＋are determined. Finally, the transitional properties of 22Π–X2Σ＋and 22Σ＋–X2Σ＋are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed. 11-5639/O4 |
| ISSN: | 1674-1056 2058-3834 |
| DOI: | 10.1088/1674-1056/26/2/023105 |