X-Ray scattering factors, Compton profiles, and shell corrections from numerical atomic wavefunctions

Abstract

The advent of a fast, accurate method for obtaining the Fourier transform of a numerical wavefunction, coupled with the availability of numerical Hartree—Fock and multiconfiguration Hartree—Fock (MCHF) wavefunctins, has made it possible to obtain several atomic properties which derive from a Fourier transformed wavefunction. Several of these such as the Compton profile, shell corrections to the atomic stopping power, and X-ray scattering factors are considered here, with particular emphasis on the effect of the inclusion of correlation on these quantities. Results are presented for aluminum, for which we include the 3s 2 → 3p 2 configuration mixing. The effect of this correlation on the computed quantities is small, giving a 1.6% decrease in the Compton profile at zero momentum transfer, a maximum of 0.4% increase in the form factor, and less than 0.2% increase in the shell corrections.