Molecular Opacity Calculations for Lithium Hydride at Low Temperature

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 7LiH, including four 1 Σ + states and one 1 Π 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 7LiH, 7LiD, 6LiH, and 6LiD.