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Title: EXAFS Analysis with Self-consistent Atomic Potentials

Abstract

Theoretical EXAFS spectra generated by FEFF6 and FEFF8 are compared. As a test of the effect of charge transfer on EXAFS analysis, we examine the aqueous uranyl (UO{sub 2}{sup 2+}) ion. We find that the major difference between FEFF8 and FEFF6 is the edge energy position of approximately 5 eV. Modest changes in the forward focusing multiple scattering path of the uranyl resulting with FEFF8 produce a better model of the measured hydrated uranyl spectrum.

Authors:
;  [1]
  1. Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)
Publication Date:
OSTI Identifier:
21054574
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644452; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; CATIONS; COMPUTER CALCULATIONS; COMPUTERIZED SIMULATION; EV RANGE; FINE STRUCTURE; LIQUIDS; MOLECULAR IONS; MULTIPLE SCATTERING; POTENTIALS; URANIUM COMPOUNDS; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Kelly, Shelly D., and Ravel, Bruce. EXAFS Analysis with Self-consistent Atomic Potentials. United States: N. p., 2007. Web. doi:10.1063/1.2644452.
Kelly, Shelly D., & Ravel, Bruce. EXAFS Analysis with Self-consistent Atomic Potentials. United States. doi:10.1063/1.2644452.
Kelly, Shelly D., and Ravel, Bruce. Fri . "EXAFS Analysis with Self-consistent Atomic Potentials". United States. doi:10.1063/1.2644452.
@article{osti_21054574,
title = {EXAFS Analysis with Self-consistent Atomic Potentials},
author = {Kelly, Shelly D. and Ravel, Bruce},
abstractNote = {Theoretical EXAFS spectra generated by FEFF6 and FEFF8 are compared. As a test of the effect of charge transfer on EXAFS analysis, we examine the aqueous uranyl (UO{sub 2}{sup 2+}) ion. We find that the major difference between FEFF8 and FEFF6 is the edge energy position of approximately 5 eV. Modest changes in the forward focusing multiple scattering path of the uranyl resulting with FEFF8 produce a better model of the measured hydrated uranyl spectrum.},
doi = {10.1063/1.2644452},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}