中国物理B ›› 2018, Vol. 27 ›› Issue (8): 83101-083101.doi: 10.1088/1674-1056/27/8/083101
• ATOMIC AND MOLECULAR PHYSICS • 上一篇 下一篇
Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride
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)
- 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
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
摘要： 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.
中图分类号: (Ab initio calculations)
- 31.15.A-