Ab initio study of localization and excitation of an excess electron in alkali halide clusters

Hartree-Fock calculations coupled with second-order many-body perturbation theory have been performed to study binding energies, localization, and excitation properties of an excess electron in various alkali halide clusters, NanFn-1, NanCln-1, and LinFn-1 (n=2,4,5,14). The binding energies agree well with recent experimental data and three different modes of localization are corroborated. The position of the F-center absorption band in NanFn-1 clusters is verified, but not for NanCln-1. New absorption bands for NanCln-1 and LinFn-1 clusters are predicted. © 1990 The American Physical Society