Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

► Our ab initio study has been conducted for 48 electronic states of LiK molecule. ► We use pseudo-potential for the core and large basis sets for the Rydberg states. ► The calculations rely on ab initio pseudo-potential and full valence CI approaches. ► Diabatic potentials are analyzed, revealing the strong imprint of the ionic 1Σ+ state.