Phase refinement by a Fourier transformation of difference electron density peaks

Abstract

A method to refine phases by a numerical Fourier transformation of difference electron density peaks is described. It was tested with an artificial two-dimensional structure of NaNO2. Starting from the phases of a spherical-free-atom model, those of the hypothetical true structure of aspherical atoms were reproduced fairly well after five cycles. The scale factor of the structure factors was also improved by the refinement.