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


Garrett-Roe, S; Hamm, P (2010). The OH stretch vibration of liquid water reveals hydrogen-bond clusters. Physical Chemistry Chemical Physics (PCCP), 12(37):11263-11266.

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.

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2010
Deposited On:16 Dec 2010 16:03
Last Modified:18 Apr 2018 11:41
Publisher:Royal Society of Chemistry
ISSN:1463-9076
Funders:Swiss National Science Foundation, National Science Foundation (USA)
OA Status:Green
Publisher DOI:https://doi.org/10.1039/c004579a
PubMed ID:20676415
Project Information:
  • : FunderSNSF
  • : Grant ID
  • : Project TitleSwiss National Science Foundation
  • : Funder
  • : Grant ID
  • : Project TitleNational Science Foundation (USA)

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