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Multiscale wavelet decomposition of time-resolved X-ray diffraction signals in cyclohexadiene
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0002-2288-2548
2018 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 115, no 41, p. 10269-10274Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2018. Vol. 115, no 41, p. 10269-10274
Keywords [en]
chemical reaction movies, conical intersections, multiscale charge density analysis, ultrafast X-ray diffraction, wavelet transform
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-160967DOI: 10.1073/pnas.1811983115ISI: 000446764200044OAI: oai:DiVA.org:su-160967DiVA, id: diva2:1255599
Available from: 2018-10-12 Created: 2018-10-12 Last updated: 2018-11-12Bibliographically approved

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