ANALYSIS OF MULTIPLE-SCATTERING XAFS DATA USING THEORETICAL STANDARDS

Theoretical standards for scattering amplitudes and phase shifts are o ften necessary for XAFS analysis, as for cases in which multiple scatt ering paths are important over the R-range of interest. Even when not necessary, they are often more convenient and reliable than experiment al standards. We discuss several important considerations that must be taken into account to successfully compare ab initio theoretical calc ulations from FEFF to experimental XAFS spectra, and present a compute r program, FEFFIT, to assist in using FEFF to get reliable information from experimental XAFS data.