Theoretical Compton profile anisotropies in molecules and solids. I. Formulation of the MSC procedure and application to lithium fluoride

Abstract

A theoretical calculation of directional Compton profiles and corresponding anisotropies in a diatomic molecule is presented. The different occupied molecular orbitals (MO) give interesting Compton profiles and anisotropies which are related to their roles in the binding of the molecule. The results are extended to approximate a face‐centered‐cubic (fcc) crystal, using a molecular simulated crystal procedure (MSC) in which the MO are modified to match the symmetry of the crystalline environment. The formalism is applied to LiF at an equilibrium spacing of 3.55 a.u., approximately the crystalline spacing. The results compare favorably with previous anisotropy calculations and with experimental measurements of Compton profile anisotropies in LiF.