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Spectroscopic probing of local hydrogen-bonding structures in liquid water
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
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2002 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 14, no 8, L213-L219 p.Article in journal (Refereed) Published
Abstract [en]

We have studied the electronic structure of liquid water using x-ray absorption spectroscopy at the oxygen K edge. Since the x-ray absorption process takes less than a femtosecond, it allows probing of the molecular orbital structure of frozen, local geometries of water molecules at a timescale that has not previously been accessible. Our results indicate that the electronic structure of liquid water is significantly different from that of the solid and gaseous forms, resulting in a pronounced pre-edge feature below the main absorption edge in the spectrum. Theoretical calculations of these spectra suggest that this feature originates from specific configurations of water, for which the H-bond is broken on the H-donating site of the water molecule. This study provides a fingerprint for identifying broken donating H-bonds in the liquid and shows that an unsaturated H-bonding environment exists for a dominating fraction of the water molecules.

Place, publisher, year, edition, pages
2002. Vol. 14, no 8, L213-L219 p.
Keyword [en]
k-shell excitation, h2o, desorption, molecules, dynamics, photoion, ammonia, region, edge, d2o
URN: urn:nbn:se:kth:diva-21411ISI: 000174564700006OAI: diva2:340109
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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