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

Version 1

      Publication Details (including relevant citation   information):

      Garrett-Roe, S. and Hamm, P. Phys. Chem. Chem. Phys.  available online (2010).

      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.

      Address (URL): http://dx.doi.org/10.1039/C004579A