Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr+ (ALKE = Be, Mg, Ca, and Sr)

Alkaline-earth and alkali-metal mixtures have an electronic structure that is perfect for laser cooling. This makes them highly attractive for trapping and laser cooling experiments, allowing the formation of cold molecules. For this object, potential-energy curves and relevant spectroscopic parameters of the low-lying electronic excited states of (1,3)Sigma(+), (1,3)Pi, and (1,3)Delta symmetries of molecular-ion systems composed of alkaline-earth-ion and Francium alkali-metal-atom: ALKE-Fr+ (ALKE = Be, Mg, Ca and Sr), are determined using advanced theoretical technique in quantum chemistry, including a non-empirical pseudopotential, core-valence correlation, large Gaussian basis sets and Full Configuration Interaction (FCI). In order to obtain a more accurate understanding of the electronic structure of these systems, we also determined transition and permanent dipole moments and vibrational properties. Thereafter, the spontaneous and the black-body stimulated transition rates were determined and were employed to calculate lifetimes for all vibrational states of the ground electronic states 1(1)Sigma(+) of molecular-ions under consideration. For the first and the second excited states, radiative lifetimes were investigated via the Franck-Condon approximation including bound-bound and bound-free transitions. High diagonal structure and large Franck Condon Factor (FCF) values f(00) = 0.987, f(11) = 0.959 and f(22) = 0.919 were obtained for the 1(1)Pi (v' = 0, 1, 2)-> 1(1)Sigma(+) (v = 0, 1, 2) transition making the BeFr+ system a good candidate for laser cooling. Furthermore, the current results could be used to investigate elastic scattering properties in cold-ion-atom collisions for the first excited states and may help the experimentalists for possible formation, spectroscopy, and photoassociation of cold ion-atom mixtures.

Automated summary

Alkaline-earth and alkali-metal mixtures are commonly used in laser cooling for their perfect electronic structure. This study determines the potential-energy curves and spectroscopic parameters of molecular-ion systems composed of alkaline-earth ions and Francium alkali-metal atoms, and investigates their transition rates, lifetime and vibrational properties. The results provide valuable insights for experimentalists in the formation, spectroscopy, and photoassociation of cold ion-atom mixtures.