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The Structure of the First Coordination Shell in Liquid Water
Stanford Synchrt. Radiat. Laboratory, Post Office Box 20450, Stanford, CA 94309, United States, BESSY, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany.
FYSIKUM, Stockholm University, AlbaNova, S-10691 Stockholm, Sweden.
Stanford Synchrt. Radiat. Laboratory, Post Office Box 20450, Stanford, CA 94309, United States.
FYSIKUM, Stockholm University, AlbaNova, S-10691 Stockholm, Sweden.
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2004 (English)In: Science, ISSN 0036-8075, E-ISSN 1095-9203, Vol. 304, no 5673, 995-999 p.Article in journal (Refereed) Published
Abstract [en]

X-ray absorption spectroscopy and x-ray Raman scattering were used to probe the molecular arrangement in the first coordination shell of liquid water. The local structure is characterized by comparison with bulk and surface of ordinary hexagonal ice Ih and with calculated spectra. Most molecules in liquid water are in two hydrogen-bonded configurations with one strong donor and one strong acceptor hydrogen bond in contrast to the four hydrogen-bonded tetrahedral structure in ice. Upon heating from 25°C to 90°C, 5 to 10% of the molecules change from tetrahedral environments to two hydrogen-bonded configurations. Our findings are consistent with neutron and x-ray diffraction data, and combining the results sets a strong limit for possible local structure distributions in liquid water. Serious discrepancies with structures based on current molecular dynamics simulations are observed.

Place, publisher, year, edition, pages
2004. Vol. 304, no 5673, 995-999 p.
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Engineering and Technology
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URN: urn:nbn:se:liu:diva-45741DOI: 10.1126/science.1096205OAI: oai:DiVA.org:liu-45741DiVA: diva2:266637
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Ojamäe, Lars

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