Molecular Opacity Calculations for Lithium Hydride at Low Temperature
Gui-Ying Liang1 , Yi-Geng Peng2 , Rui Li3 , Yong Wu1,4* , and Jian-Guo Wang1
1 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China2 Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China3 Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China4 HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100084, China
Abstract ：The opacities of the lithium hydride molecule are calculated for temperatures of 300 K, 1000 K, 1500 K, and 2000 K, at a pressure of 10 atm, in which the contributions from the five low-lying electronic states are considered. The ab initio multi-reference single and double excitation configuration interaction (MRDCI) method is applied to compute the potential energy curves (PECs) of the $^{7}$LiH, including four $^{1}\!\varSigma^{+}$ states and one $^{1}\!\varPi$ state, as well as the corresponding transition dipole moments between these states. The ro-vibrational energy levels are calculated based on the PECs obtained, together with the spectroscopic constants. In addition, the partition functions are also computed, and are provided at temperatures ranging from 10 K to 2000 K for $^{7}$LiH, $^{7}$LiD, $^{6}$LiH, and $^{6}$LiD.
收稿日期: 2020-09-28
出版日期: 2020-12-08
:
31.50.Df
(Potential energy surfaces for excited electronic states)
31.15.ag
(Excitation energies and lifetimes; oscillator strengths)
31.15.aj
(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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