Open AccessExtracting Dynamic Information from EXAFS: Simultaneous Analysis of Multiple Temperature‐Dependent Data
Author(s) -
Daly Kelly A.,
PennerHahn James E.
Publication year - 1998
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049598004336
Subject(s) - extended x ray absorption fine structure , spectral line , scattering , computational physics , distribution (mathematics) , range (aeronautics) , absorption (acoustics) , surface extended x ray absorption fine structure , space (punctuation) , variety (cybernetics) , set (abstract data type) , absorption spectroscopy , physics , chemistry , materials science , optics , mathematical analysis , mathematics , computer science , statistics , astronomy , composite material , programming language , operating system
A new approach to the extraction of dynamic information from extended X‐ray absorption fine‐structure (EXAFS) spectra has been developed. With this method, a complete set of temperature‐dependent spectra are fit simultaneously to one of a variety of pair‐distribution functions. Distributions are calculated 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 relative contribution of each geometry to the distribution. This approach allows refinement of data using a full multiple‐scattering analysis with only modest computational time.