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Ab Initio XAFS and XANES Standards

Published online by Cambridge University Press:  15 February 2011

J. J. Rehr ,
S. I. Zabinsky  and
R. C. Albers
J. J. Rehr
Affiliation:
Department of Physics, FM-15, Seattle, WA 98195
S. I. Zabinsky
Affiliation:
Department of Physics, FM-15, Seattle, WA 98195
R. C. Albers
Affiliation:
Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

Ab initio x-ray-absorption fine structure (XAFS) and x-ray-absorption near edge structure (XANES) standards are developed for molecules and solids. These standard XAFS spectra are obtained from ab initio XAFS calculations, using an automated code, FEFF, which we have extended to include multiple-scattering (MS) and XANES calculations. Our treatment is based on state-of-the-art curved-wave MS theory. Sample results are presented and compared with experiment. We find that these theoretical standards are comparable with experimental measurements, yielding distance determinations better than 0.02 Å and coordination numbers better than 20%. Our approach also gives a new MS interpretation of the σ* shape-resonances in XANES.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 307: Symposium L – Applications of Synchrotron Radiation Techniques to Materials Science , 1993 , 3
Copyright
Copyright © Materials Research Society 1993

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References

REFERENCES

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