From molecular electron density to electron momentum density

Abstract

The scope of the quasiclassical procedure previously used by us for estimating atomic-electron momentum densities exclusively from the knowledge of electron densities has been extended to diatomic molecules. This procedure yields a spherically averaged molecular-electron momentum density from which the corresponding Compton profile and <pⁿ> expectation values may be computed. The procedure has been tested for the molecules H₂ and N₂. The Compton profiles and >pⁿ< values thus obtained compare well with their wave-function and experimental counterparts.