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.
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7 January 2013
Research Article|
January 03 2013
A wavelet analysis for the X-ray absorption spectra of molecules
T. J. Penfold;
T. J. Penfold
a)
1Ecole polytechnique Fédérale de Lausanne,
Laboratoire de spectroscopie ultrarapide
, ISIC, FSB-BSP, CH-1015 Lausanne, Switzerland
2Ecole polytechnique Fédérale de Lausanne,
Laboratoire de chimie et biochimie computationnelles
, ISIC, FSB-BCH, CH-1015 Lausanne, Switzerland
3SwissFEL,
Paul Scherrer Inst
, CH-5232 Villigen, Switzerland
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I. Tavernelli;
I. Tavernelli
2Ecole polytechnique Fédérale de Lausanne,
Laboratoire de chimie et biochimie computationnelles
, ISIC, FSB-BCH, CH-1015 Lausanne, Switzerland
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C. J. Milne;
C. J. Milne
3SwissFEL,
Paul Scherrer Inst
, CH-5232 Villigen, Switzerland
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M. Reinhard;
M. Reinhard
1Ecole polytechnique Fédérale de Lausanne,
Laboratoire de spectroscopie ultrarapide
, ISIC, FSB-BSP, CH-1015 Lausanne, Switzerland
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A. El Nahhas;
A. El Nahhas
b)
1Ecole polytechnique Fédérale de Lausanne,
Laboratoire de spectroscopie ultrarapide
, ISIC, FSB-BSP, CH-1015 Lausanne, Switzerland
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R. Abela;
R. Abela
3SwissFEL,
Paul Scherrer Inst
, CH-5232 Villigen, Switzerland
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U. Rothlisberger;
U. Rothlisberger
2Ecole polytechnique Fédérale de Lausanne,
Laboratoire de chimie et biochimie computationnelles
, ISIC, FSB-BCH, CH-1015 Lausanne, Switzerland
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M. Chergui
M. Chergui
1Ecole polytechnique Fédérale de Lausanne,
Laboratoire de spectroscopie ultrarapide
, ISIC, FSB-BSP, CH-1015 Lausanne, Switzerland
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T. J. Penfold
1,2,3,a)
I. Tavernelli
2
C. J. Milne
3
M. Reinhard
1
A. El Nahhas
1,b)
R. Abela
3
U. Rothlisberger
2
M. Chergui
1
1Ecole polytechnique Fédérale de Lausanne,
Laboratoire de spectroscopie ultrarapide
, ISIC, FSB-BSP, CH-1015 Lausanne, Switzerland
2Ecole polytechnique Fédérale de Lausanne,
Laboratoire de chimie et biochimie computationnelles
, ISIC, FSB-BCH, CH-1015 Lausanne, Switzerland
3SwissFEL,
Paul Scherrer Inst
, CH-5232 Villigen, Switzerland
a)
Electronic mail: [email protected].
b)
Present address: Chemical Physics, Lund University, P.O. Box 124, SE-22100 Lund, Sweden.
J. Chem. Phys. 138, 014104 (2013)
Article history
Received:
October 16 2012
Accepted:
December 06 2012
Citation
T. J. Penfold, I. Tavernelli, C. J. Milne, M. Reinhard, A. El Nahhas, R. Abela, U. Rothlisberger, M. Chergui; A wavelet analysis for the X-ray absorption spectra of molecules. J. Chem. Phys. 7 January 2013; 138 (1): 014104. https://doi.org/10.1063/1.4772766
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