Ab-initio study of localization of an excess electron in sodium halide clusters

The equilibrium geometries of NanFn and NanFn-1 are optimized for n=2, 3, 4 at the SCF level. The NanFn molecules appear as formed by Na+ and F- ions. The paper studies the localization of the excess electron in the NanFn-1 molecules. NanFn-1 is obtained by removing from NanFn a fluorine atom, and the excess electron takes the place of this lacking center, and allows a weak bond between the neighbouring Na atoms. Secondary minimum geometries, for which the excess electron has no defined place, are also studied. (orig.)