Momentum densities, Compton profiles, and B functions for the alkaline earth oxides

Abstract

Momentum densities II(p), Compton profiles J(q), and internally folded densities B(r) have been calculated from self-consistent field wavefunctions for the alkaline earth oxides BeO, MgO, CaO, and SrO. The results are analyzed both by means of a partial wave decomposition and by comparison with separated ionic reference moieties. The Compton profile anisotropies for these systems are shown to be quite different than those predicted on the basis of a simple scaling relation from data for the alkali fluorides. Keywords: alkaline earth oxides, Compton profiles, momentum densities, internally folded densities, B functions.