Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene

We demonstrate how the wavelet transform, which is a powerful tool for compression, filtering, and scaling analysis of signals, may be used to separate large- and short-scale electron density features in X-ray diffraction patterns. Wavelets can isolate the electron density associated with delocalize...

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Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS 2018-10, Vol.115 (41), p.10269-10274
Main Authors: Osipov, Vladimir Al, Kowalewski, Markus, Mukamel, Shaul
Format: Article
Language:English
Subjects:
analysis
Bonding strength
chemical reaction movies
Chemical reactions
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Compression
conical intersections
Diffraction
Diffraction patterns
Electron density
Electrons
Filtration
Microprocessors
multiscale charge denisty
multiscale charge density analysis
Physical Sciences
Ring opening
Scaling
Signal processing
ultrafast X-ray diffraction
wavelet transform
Wavelet transforms
X-ray diffraction
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Summary:We demonstrate how the wavelet transform, which is a powerful tool for compression, filtering, and scaling analysis of signals, may be used to separate large- and short-scale electron density features in X-ray diffraction patterns. Wavelets can isolate the electron density associated with delocalized bonds from the much stronger background of highly localized core electrons. The wavelet-processed signals clearly reveal the bond formation and breaking in the early steps of the photoinduced pericyclic ring opening reaction of 1,3-cyclohexadiene, which are not resolved in the bare signal.
ISSN:0027-8424
1091-6490
1091-6490
DOI:10.1073/pnas.1811983115