A Procedure to Obtain Reliable Pair Distribution Functions of Non-Crystalline Materials from Diffraction Data

A simple numerical method, which unifies the calculation of structure factors from X-ray or neutron diffraction data with the calculation of reliable pair distribution functions, is described. The objective of the method is to eliminate systematic errors in the normalizations and corrections of the intensity data, and to provide measures for elimination of truncation errors without loosing information about the structure.

This is done through an iterative procedure, which is easy to program for computers. The applications to amorphous selenium and diatomic liquids are briefly reviewed.