In this paper, we extensively study the electronic structure, interactions, and dynamics of the (MgCs)
+ molecular ion. The exchanges between the alkaline atom and the low-energy cationic alkaline earths, which are important in the field of cold and ultracold quantum chemistry, are
[...] Read more.
In this paper, we extensively study the electronic structure, interactions, and dynamics of the (MgCs)
+ molecular ion. The exchanges between the alkaline atom and the low-energy cationic alkaline earths, which are important in the field of cold and ultracold quantum chemistry, are studied. We use an ab initio approach based on the formalism of non-empirical pseudo-potential for Mg
2+ and Cs
+ cores, large Gaussian basis sets, and full-valence configuration interaction. In this context, the (MgCs)
+ cation is treated as an effective two-electron system. Adiabatic potential energy curves and their spectroscopic constants for the ground and the first 20 excited states of
1,3Σ
+ symmetries are determined. Furthermore, we identify the avoided crossings between the electronic states of
1,3Σ
+ symmetries. These crossings are related to the charge transfer process between the two ionic limits, Mg/Cs
+ and Mg
+/Cs. Therefore, vibrational-level spacings and the transition and permanent dipole moments are presented and analyzed. Using the produced potential energy data, the ground-state scattering wave functions and elastic cross-sections are calculated for a wide range of energies. In addition, we predict the formation of a translationally and rotationally cold molecular ion (MgCs)
+ in the ground-state electronic potential energy through a stimulated Raman-type process aided by ion–atom cold collision. In the low-energy limit (<1 mK), elastic scattering cross-sections exhibit Wigner law threshold behavior, while in the high-energy limit, the cross-sections act as a function of energy
E go as E
−1/3. A qualitative discussion about the possibilities of forming cold (MgCs)
+ molecular ions by photoassociative spectroscopy is presented.
Full article