A wavelet analysis for the X-ray absorption spectra of molecules

We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to distinguish between different scattering pat...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-01, Vol.138 (1), p.014104-014104
Main Authors: Penfold, T J, Tavernelli, I, Milne, C J, Reinhard, M, El Nahhas, A, Abela, R, Rothlisberger, U, Chergui, M
Format: Article
Language:English
Subjects:
ABSORPTION SPECTROSCOPY
ATOMIC AND MOLECULAR PHYSICS
CYANIDES
DENSITY FUNCTIONAL METHOD
FINE STRUCTURE
FOURIER TRANSFORMATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
IRON COMPOUNDS
MULTIPLE SCATTERING
OSCILLATIONS
PYRIDINE
RHENIUM COMPLEXES
X-RAY SPECTRA
X-RAY SPECTROSCOPY
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Summary:We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to distinguish between different scattering pathways at the same distance from the absorbing atom and between the contributions of single and multiple scattering events, making an unambiguous assignment of the fine structure oscillations for complex systems possible. We apply this to two previously studied transition metal complexes, namely iron hexacyanide in both its ferric and ferrous form, and a rhenium diimine complex, [ReX(CO)(3)(bpy)], where X = Br, Cl, or ethyl pyridine (Etpy). Our results demonstrate the potential advantages of using this approach and they highlight the importance of multiple scattering, and specifically the focusing phenomenon to the extended X-ray absorption fine structure (EXAFS) spectra of these complexes. We also shed light on the low sensitivity of the EXAFS spectrum to the Re-X scattering pathway.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4772766