Ravel B, Newville M, Kas J J, Rehr J J
National Institute of Standards and Technology, Gaithersburg, MD 20899, USA.
Center for Advanced Radiation Studies, University of Chicago, Chicago, IL 60637, USA.
J Synchrotron Radiat. 2017 Nov 1;24(Pt 6):1173-1179. doi: 10.1107/S1600577517011651. Epub 2017 Oct 5.
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.
提出了一个旨在与扩展X射线吸收精细结构（EXAFS）光谱一起使用的理论程序，该程序基于广受欢迎的FEFF8。它提供了一个应用程序编程接口，旨在便于将高质量理论集成到EXAFS分析软件中。然后，通过针对一组精心整理的实测EXAFS数据对理论拟合标准进行系统测试，使用这个新代码来研究自洽散射势对EXAFS数据分析的影响。对于每个数据集，使用一个特征明确的结构模型以及在有和没有自洽势的情况下计算出的理论拟合标准来比较拟合结果。结果表明，自洽势的使用对EXAFS分析结果的影响很小。
