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X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 32017 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 121, no 49, p. 11163-11168Article in journal (Refereed) Published
Abstract [en]

The X-ray emission spectrum of liquid ethanol was calculated using density functional theory and a semiclassical approximation to the Kramers Heisenberg formula including core hole-induced dynamics. Our spectrum agrees well with the experimental spectrum. We found that the intensity ratio between the two peaks at 526 and 527 eV assigned as 10a ' and 3a '' depends not only on the hydrogen bonding network around the target molecule but also on the intramolecular conformation. This effect is absent in liquid methanol and demonstrates the high sensitivity of X-ray emission to molecular structure. The dependence of spectral features on hydrogen bonding as well as on dynamical effects following core excitation are also discussed.

Place, publisher, year, edition, pages
2017. Vol. 121, no 49, p. 11163-11168
National Category
Chemical Sciences
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URN: urn:nbn:se:su:diva-150963DOI: 10.1021/acs.jpcb.7b09262ISI: 000418394100014PubMedID: 29161039OAI: oai:DiVA.org:su-150963DiVA, id: diva2:1173526
Available from: 2018-01-12 Created: 2018-01-12 Last updated: 2018-01-12Bibliographically approved

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