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This work presents a theoretical study of the laser cooling feasibility of the molecule LuF, in the fine structure level of approximation. An ab-initio complete active space self-consistent field (CASSCF)/MRCI with Davidson correction calculation has been done in the Λ(±) and Ω(±) representations. The corresponding adiabatic potential energy curves and spectroscopic parameters have been investigated for the low-lying electronic states. The calculated values of the internuclear distances of the X3Σ0+ and (1)3Π0+ states show the candidacy of the molecule LuF for direct laser cooling. Since the existence of the intermediate (1)3Δ1 state cannot be ignored, the investigation has been done by taking into consideration the two transitions (1)3Π0+−(1)3Δ1 and (1)3Π0+ −X3Σ0+. The calculation of the Franck–Condon factors, the radiative lifetimes, the total branching ratio, the slowing distance, and the laser cooling scheme study prove that the molecule LuF is a good candidate for Doppler laser cooling. [ABSTRACT FROM AUTHOR]

The spectroscopic and ro-vibrational constants, FCFs and r-centroids have been evaluated in the present study for A2Π1/2–X2Σ, A2Π3/2–X2Σ, B2Σ–X2Σ, E2Π1/2–X2Σ, E2Π3/2–X2Σ, F2Σ–X2Σ, and L2Π–X2Σ band systems of the barium deuteride (BaD) molecule by adopting a reliable numerical integration procedure. The physical and astrophysical significances of the evaluated FCFs and r-centroids are discussed for all these band systems. The effect of vibration rotation interaction (VRI) on FCFs for the bands of the chosen band systems of BaD molecule is also studied. It is found from the results that the effect of VRI on FCFs is not so significant for the rotational quantum number (J) up to J = 50. For higher values of J like J = 100, there is a slight change in the value of FCFs due to the VRI effect. [ABSTRACT FROM AUTHOR]