PSEUDOPOTENTIAL APPROACH OF THE ELECTRONIC-STRUCTURE IN CLUSTERS - APPLICATION TO ALKALI-HALIDES AND RARE-GASES

We examine here the use of pseudopotentials in limit cases where only a very small number of electrons (much less than the usual number of v alence electrons), eventually excited, can be singled out and consider ed as active to determine the electronic structure. Two applications a re considered. The first one concerns the family of non-stoechiometric ionic clusters for which only the excess electrons are active. The re levance and accuracy of such ab initio determined pseudopotentials is illustrated on NanFn-1 clusters which are treated as one-electron syst ems. The second application concerns excited states of neutral rare ga s clusters Rg(n). In this case, the excited electron may be coupled t o different core states and a resonant hole-particle treatment involvi ng e - Rg and e - Rg(+) pseudopotentials is presented.