The quantum vibrational dynamics of Cl−(H2O)n clusters

The centroid molecular dynamics technique is applied to the case of chloride–water clusters to estimate their finite temperature quantum vibrational structure. We employ the flexible RWK2 water potential [J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys. 64, 95 (1982)] and the parametrization of a chloride–water interaction potential of Dorsett, Watts and Xantheas [J. Phys. Chem. A 103, 3351 (1999)]. We then investigate the temperature-dependent vibrational structure (infrared spectra). We find that the centroid molecular dynamics technique is capable of recovering a majority of the red shift associated with hydrogen bonding.