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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:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
962873
Report Number(s):
ANL/BIO/CP-57990
TRN: US0902911
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Conference
Resource Relation:
Journal Name: AIP; Journal Volume: 882; Journal Issue: 2007; Conference: 13th International Conference on X-Rays Absorption Fine Structure (XAFS 13); Jul. 9 - Jul. 14, 2006; Stanford, CA
Country of Publication:
United States
Language:
ENGLISH
Subject:
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; ABSORPTION SPECTROSCOPY; X-RAY SPECTROSCOPY; MULTIPLE SCATTERING; URANYL COMPOUNDS

Citation Formats

Kelly, S. D., Ravel, B., and Biosciences Division. EXAFS analysis with self-consistent atomic potentials.. United States: N. p., 2007. Web.
Kelly, S. D., Ravel, B., & Biosciences Division. EXAFS analysis with self-consistent atomic potentials.. United States.
Kelly, S. D., Ravel, B., and Biosciences Division. Mon . "EXAFS analysis with self-consistent atomic potentials.". United States. doi:.
@article{osti_962873,
title = {EXAFS analysis with self-consistent atomic potentials.},
author = {Kelly, S. D. and Ravel, B. and Biosciences Division},
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 = {},
journal = {AIP},
number = 2007,
volume = 882,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}

Conference:
Other availability
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