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Issue 37, 2010
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The OH stretch vibration of liquid water reveals hydrogen-bond clusters

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Abstract

Using molecular dynamics simulations, we investigate the fluctuations of the hydrogen-bond network in liquid water and its relation to vibrational spectroscopy. We show that the high-frequency shoulder, which is most evidently found in Raman spectra of the OH stretch vibration of isotope diluted water, is (at least to a certain extent) related to a three-fold hydrogen-bonded ring. This suggests that it is not always sufficient to classify individual water molecules when studying some aspects of hydrogen-bond dynamics, rather, one should consider the topology of the local structure around a given water molecule.

Graphical abstract: The OH stretch vibration of liquid water reveals hydrogen-bond clusters

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Publication details

The article was received on 22 Mar 2010, accepted on 02 Jul 2010 and first published on 30 Jul 2010


Article type: Paper
DOI: 10.1039/C004579A
Citation: Phys. Chem. Chem. Phys., 2010,12, 11263-11266
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    The OH stretch vibration of liquid water reveals hydrogen-bond clusters

    S. Garrett-Roe and P. Hamm, Phys. Chem. Chem. Phys., 2010, 12, 11263
    DOI: 10.1039/C004579A

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