EXAFS Analysis with Self-consistent Atomic Potentials

Journal Article · Fri Feb 02 00:00:00 EST 2007 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2644452· OSTI ID:21054574

Kelly, Shelly D; Ravel, Bruce ^[1]

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1. Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

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.

• OSTI ID: 21054574
• Journal Information: AIP Conference Proceedings, Vol. 882, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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