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Chin. Phys. B, 2017, Vol. 26(2): 023105    DOI: 10.1088/1674-1056/26/2/023105

MRCI+Q study of the low-lying electronic states of CdF including spin—orbit coupling

Shu-Tao Zhao(赵书涛)1, Bing Yan(闫冰)2, Rui Li(李瑞)3, Shan Wu(武山)1, Qiu-Ling Wang(王秋玲)1
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
Abstract  CdF 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 CdF molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the CdF 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(1Sg)+F(2Pu) and Cd(3Pu)+F(2Pu) have been constructed. For the bound Λ-S and Ω 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 2Σ+ 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 CdF, the feasibility and challenge for laser cooling of CdF molecule are discussed.
Keywords:  CdF      spin-orbit coupling effect      potential energy curves      spectroscopic constant  
Received:  08 October 2016      Revised:  20 December 2016      Accepted manuscript online: 
PACS:  31.50.Df (Potential energy surfaces for excited electronic states)  
  31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) (Excitation energies and lifetimes; oscillator strengths)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11604052, 11404180, and 11574114), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the Natural Science Foundation of Anhui Province, China (Grant No. 1608085MA10), the International Science & Technology Cooperation Program of Anhui Province, China (Grant No. 1403062027), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. 2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).
Corresponding Authors:  Shu-Tao Zhao, Bing Yan     E-mail:;

Cite this article: 

Shu-Tao Zhao(赵书涛), Bing Yan(闫冰), Rui Li(李瑞), Shan Wu(武山), Qiu-Ling Wang(王秋玲) MRCI+Q study of the low-lying electronic states of CdF including spin—orbit coupling 2017 Chin. Phys. B 26 023105

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