Theoretical investigations of the electronic states of NaXe: A comparative study

The electronic state properties of NaXe are investigated using ab initio methodologies and various pseudopotential approaches for comparison. The spectroscopic terms and dipole moments of the lowest electronic states up to the Na(3d) +Xe dissociation limit are determined. The difference between valence or smaller core pseudopotential on Xe is shown to be negligible and so is the difference between all-electron and valence pseudopotential completed by core-polarization treatments of Na. These calculations are used as references to test the performance of a treatment involving a zero electron pseudopotential description of xenon together with a one-electron pseudopotential description of Na. When compared with the reference calculations, the one-electron model leads to reasonable quantitative results. The potential energy curves and spectroscopic data of all Rydberg excited states of NaXe up the Na(5f)+Xe dissociation limit are determined using this method. Long distance wells and barriers in the range R = 15-40 bohrs are identified for some of the higher states with (2)Sigma + symmetry. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769286]