The effect of self-consistent potentials on EXAFS analysis

J Synchrotron Radiat. 2017 Nov 1;24(Pt 6):1173-1179. doi: 10.1107/S1600577517011651. Epub 2017 Oct 5.

Abstract

A theory program intended for use with extended X-ray-absorption fine structure (EXAFS) spectroscopy and based on the popular FEFF8 is presented. It provides an application programming interface designed to make it easy to integrate high-quality theory into EXAFS analysis software. This new code is then used to examine the impact of self-consistent scattering potentials on EXAFS data analysis by methodical testing of theoretical fitting standards against a curated suite of measured EXAFS data. For each data set, the results of a fit are compared using a well characterized structural model and theoretical fitting standards computed both with and without self-consistent potentials. It is demonstrated that the use of self-consistent potentials has scant impact on the results of the EXAFS analysis.

Keywords: EXAFS; data analysis; real-space multiple scattering.

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