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Spectroscopic probing of local hydrogen-bonding structures in liquid water
Earth Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720, USA, Department of Geosciences, Princeton University, Princeton, NJ 08544, USA.
FYSIKUM, Stockholm University, Box 6730, S-113 85 Stockholm, Sweden, Theoretical Chemistry, Royal Institute of Technology, S-100 44 Stockholm, Sweden.
Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden.
FYSIKUM, Stockholm University, Box 6730, S-113 85 Stockholm, Sweden.
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2002 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, 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]
water, hydrogen bonding
National Category
Physical Chemistry
URN: urn:nbn:se:liu:diva-50650DOI: 10.1088/0953-8984/14/8/106OAI: diva2:271831
Available from: 2009-10-13 Created: 2009-10-13 Last updated: 2015-03-09

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Ojamäe, L.
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