ABSTRACT

The electronic energy of the excited states of the metal valence electrons in the environment of the rare gas atoms is determined via a procedure close to the ab-initio methodology involving e-Na+ and eAr semi-local pseudopotentials complemented by core polarization operators. The geometries of the ground states of the ionic clusters Na+Arn were used to determine the energy of the excited states of the neutral NaArn clusters. The variation of the cluster energy as a function of the number of argon atoms has shown a stabilization of the Rydberg states in the cluster ionic geometries.