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Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Lab Nonlinear Opt & Spect, Krasnoyarsk 660041, Russia.ORCID iD: 0000-0003-3072-3173
Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
Univ Zurich, Phys Chem Inst, CH-8057 Zurich, Switzerland..
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2019 (English)In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 1013Article in journal (Refereed) Published
Abstract [en]

Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP , 2019. Vol. 10, article id 1013
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-246231DOI: 10.1038/s41467-019-08979-4ISI: 000460125000002PubMedID: 30833573Scopus ID: 2-s2.0-85062425511OAI: oai:DiVA.org:kth-246231DiVA, id: diva2:1302159
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QC 20190403

Available from: 2019-04-03 Created: 2019-04-03 Last updated: 2019-04-03Bibliographically approved

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