Determination of Interatomic Potentials by the Inversion of Elastic Differential Cross Section Data. I. An Inversion Procedure

A computational procedure is developed for obtaining a numerical potential from a set of well-resolved differential cross sections. The inversion procedure is performed in two steps: (1) the phase shifts are extracted from the differential cross sections by a least-squares fitting procedure, and (2) the numerical potential is obtained from the phase shifts by a modified Firsov method. A numerical example is given and the method is shown to be very accurate.