Publication Details (including relevant citation information):
Garrett-Roe, S. and Hamm, P. Phys. Chem. Chem. Phys. available online (2010).
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