Extracting dynamic information from EXAFS: Simultaneous analysis of multiple temperature-dependent data

A new approach to the extraction of dynamic information from extended X-ray absorption fine-structure (EXAFS) spectra has been developed. With this me thod, a complete set of temperature-dependent spectra are fit simultaneousl y to one of a variety of pair-distribution functions. Distributions are cal culated in r-space using the appropriate absorber-scatterer pair potential. The temperature-dependent EXAFS spectra are calculated by summing k-space models over a range of distances and angles weighted according to the relat ive contribution of each geometry to the distribution. This approach allows refinement of data using a full multiple-scattering analysis with only mod est computational time.