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research article

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

Penfold, T. J.  
•
Tavernelli, I.  
•
Milne, C. J.  
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2013
The Journal of Chemical Physics

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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772766]

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Type
research article
DOI
10.1063/1.4772766
Web of Science ID

WOS:000313330000005

Author(s)
Penfold, T. J.  
Tavernelli, I.  
Milne, C. J.  
Reinhard, M.  
Nahhas, A. El  
Abela, R.
Rothlisberger, U.  
Chergui, M.  
Date Issued

2013

Publisher

American Institute of Physics

Published in
The Journal of Chemical Physics
Volume

138

Issue

1

Article Number

014104

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
LSU  
Available on Infoscience
January 7, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/87688
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