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Chin. Phys. B, 2018, Vol. 27(8): 083101    DOI: 10.1088/1674-1056/27/8/083101

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

Dong-lan Wu(伍冬兰)1,2, Cheng-quan Lin(林成泉)1, Yu-feng Wen(温玉锋)1, An-dong Xie(谢安东)1, Bing Yan(闫冰)2
1 College of Mathematical and Physical Sciences, Jinggangshan University, Ji'an 343009, China;
2 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Abstract  The potential energy curves (PECs) of 14 Λ-S states for magnesium chloride (MgCl) have been calculated by using multi-reference configuration interaction method with Davidson correction (MRCI+Q). The core-valence correlation (CV), scalar relativistic effect, and spin-orbit coupling (SOC) effect are considered in the electronic structure computations. The spectroscopic constants of X2Σ+ and A2Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments (PDMs) of Λ-S states and the spinorbit (SO) matrix elements between Λ-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Pauli operator, which makes the 14 Λ-S states split into 30 Ω states, and leads to a double-well potential of the Ω=(3)1/2 state. The energy splitting for the A2Π is calculated to be 53.61 cm-1 and in good agreement with the experimental result 54.47 cm-1. The transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X2Σ+1/2 have been reported. The computed radiative lifetimes τν' of low-lying excites Ω states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgCl molecule has been analyzed.
Keywords:  MgCl      MRCI+Q      spectroscopic and transition properties      spin-orbit coupling  
Received:  09 April 2018      Revised:  24 May 2018      Published:  05 August 2018
PACS:  31.15.A- (Ab initio calculations) (Electron correlation calculations for diatomic molecules)  
  33.15.Mt (Rotation, vibration, and vibration-rotation constants)  
Fund: Project supported by the National Natural Science Foundation of China (Grand Nos. 11564019, 11147158, 11264020, and 11574114) and Jiangxi Provincial Education Department Project, China (Grand No. GJJ170654).
Corresponding Authors:  Bing Yan     E-mail:

Cite this article: 

Dong-lan Wu(伍冬兰), Cheng-quan Lin(林成泉), Yu-feng Wen(温玉锋), An-dong Xie(谢安东), Bing Yan(闫冰) Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride 2018 Chin. Phys. B 27 083101

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