Abstract
In this work, the (A2Σ+-X2Π) band system of LiS is theoretically studied employing novel and accurate functional forms. For such, ab initio electronic energies are firstly calculated using an internally contracted multireference configuration interaction with Davidson modification (MRCI + Q) associated with aug-cc-pV(5 + d) Z basis set. These energies are subsequently fitted to the extended Hartree-Fock approximate correlation energy (EHFACE) model. Based on the obtained functions, molecular properties as spectroscopic parameters, rovibrational levels, and classical turning points were derived. For the first time, accurate Franck-Condon factors (FCF), r-centroids, and Einstein coefficients for spontaneous emission are reported. Calculated radiative lifetimes for the excited state A2Σ+ are of the order of milliseconds. The recoil temperature (Trecoil) is also calculated, indicating an ultracold temperature for this molecule. Besides, the results shown in this study can be considered as reliable guidelines for experimental measurements.
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