Journal of Physical Chemistry A, Vol.103, No.18, 3351-3355, 1999
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-(H2O)(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.
Keywords:AQUEOUS IONIC CLUSTERS;MANY-MODE SYSTEMS;WATER CLUSTERS;VIBRATIONAL SPECTROSCOPY;GAS-PHASE;MICROSCOPIC SOLVATION;SPECTRA;ENERGIES;MOLECULE;HYDRATION