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Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 4
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 13, 134506Article in journal (Refereed) Published
Abstract [en]

We compute the x-ray emission spectrum of liquid methanol, with the dynamical effects that result from the creation of the core hole included in a semiclassical way. Our method closely reproduces a fully quantum mechanical description of the dynamical effects for relevant one-dimensional models of the hydrogen-bonded methanol molecules. For the liquid, we find excellent agreement with the experimental spectrum, including the large isotope effect in the first split peak. The dynamical effects depend sensitively on the initial structure in terms of the local hydrogen-bonding (H-bonding) character: non-donor molecules contribute mainly to the high-energy peak while molecules with a strong donating H-bond contribute to the peak at lower energy. The spectrum thus reflects the initial structure mediated by the dynamical effects that are, however, seen to be crucial in order to reproduce the intensity distribution of the recently measured spectrum.

Place, publisher, year, edition, pages
2017. Vol. 146, no 13, 134506
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-143601DOI: 10.1063/1.4979656ISI: 000399073300035PubMedID: 28390372OAI: oai:DiVA.org:su-143601DiVA: diva2:1104019
Available from: 2017-05-31 Created: 2017-05-31 Last updated: 2017-05-31Bibliographically approved

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Zhovtobriukh, IuriiPettersson, Lars G. M.
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