Spectroscopic probing of local hydrogen-bonding structures in liquid water

Satish Chandra Babu Myneni, Y. Luo, L. Å Näslund, M. Cavalleri, L. Ojamäe, H. Ogasawara, A. Pelmenschikov, Ph Wernet, P. Väterlein, C. Heske, Z. Hussain, L. G.M. Pettersson, A. Nilsson

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309 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)L213-L219
JournalJournal of Physics Condensed Matter
Issue number8
StatePublished - Mar 4 2002

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics


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