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.
Alkaline-earth monohalides are popular compounds that are used
in various applications. Little is known, however, in terms of electronic
structure, about their cations and their low-lying electronic states.
We present in this work electronic structure ab-initio calculations
based on multireference configuration interaction plus Davidson correction
of three magnesium monohalides and their cations (MgCl, MgBr, MgI,
MgCl+, MgBr+, and MgI+). We determine
the spectroscopic constants Te, Re, ωe, Be, and αe and the dissociation energies De for their bound states. Additionally, we investigate
their vibrational properties by calculating the vibrational eigenvalue Ev, the rotational constant Bv, and the centrifugal distortion constant Dv. We additionally study the electric charge distribution
of several states by determining their permanent dipole moment and
transition dipole moment curves. Finally, we calculate the Franck–Condon
factors and the radiative lifetimes as precursors for laser cooling
experiments.
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