Probing Temperature Effects on the Hydrogen Bonding Network of the Cl-(H2O)2 Cluster

We have incorporated the flexible RWK2 water potential into the parametrization of a chloride−water interaction potential from first principles calculations and used it to investigate the temperature effects in the infrared (IR) spectrum of Cl - (H 2 O) 2 . We have found that spectral signatures of hydrogen bonding between the two water molecules in the cluster disappear with increasing temperature, a consequence of the weak water−water interaction in the cluster.