G. Durand et al., PSEUDOPOTENTIAL APPROACH OF THE ELECTRONIC-STRUCTURE IN CLUSTERS - APPLICATION TO ALKALI-HALIDES AND RARE-GASES, Zeitschrift fur Physik. D, Atoms, molecules and clusters, 40(1-4), 1997, pp. 177-181
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.