Probing temperature effects on the hydrogen bonding network of the Cl-(H2O)(2) cluster

We have incorporated the flexible RWK2 water potential into the parametriza tion of a chloride-water interaction potential from first principles calcul ations and used it to investigate the temperature effects in the infrared ( IR) spectrum of Cl-(H2O)(2). We have found that spectral signatures of hydr ogen bonding between the two water molecules in the cluster disappear with increasing temperature, a consequence of the weak water-water interaction i n the cluster.