The MXAN procedure: a new method of modeling the XANES spectra to obtain structural quantitative information

摘要

In this paper we present a new method, named MXAN, able to fit the XANES energy range (from the edge to about 200 eV) of experimental X-ray absorption data to obtain geometrical information. This method is based on the comparison between the experimental spectrum and several theoretical calculations generated by changing the relevant geometrical parameters of the site around the absorbing atom. The theoretical spectra are derived in the framework of full multiple scattering approach. Our procedure is able to recover the right information on the symmetry and atomic distances and the solution is found to be independent on the starting conditions.