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The adiabatic potential energy curves, permanent and transition dipole moments (TDMs) of the highly-excited states of the MgK molecular ion have been computed as a function of the internuclear distance R. The results are obtained by an ab initio approach involving a non-empirical pseudo-potential for the Mg and K cores, correlation treatment for core valence through an effective core polarisation potential, and full valence configuration interaction. The molecule is thus treated as a two electron system. Ab initio electronic TDM functions are calculated for all dipole-allowed transitions among the 42 states of MgK. Many of these moment functions exhibit interesting behaviour due to charge transfer or ion-atom pair correlations. The positions of a number of satellite bands are predicted from the potential energy difference curves. We verified our results by performing complete active space self-consistent field calculations followed by a multireference configuration interaction and including Davidson correction. We observe a rather good agreement for most of them especially for the ground and lower excited states. We investigate ion-atom cold collisions at quantum regime. Furthermore, we explore ionatom elastic collisions at low temperatures, predicting the formation of translationally and rotationally cold molecular ion MgK in the ground state electronic potential by stimulated Raman type process. Our results are important in the perspective of upcoming experiments aiming at merging cold alkali atom and alkaline-earth ion in a hybrid trap for the creation of cold molecular ions by photoassociation. Supplementary material for this article is available online

Electronic structure and photoassociation scheme of ultracold (MgK+) molecular ions

Electronic structure and photoassociation scheme of ultracold (MgK⁺) molecular ions