INTERACTION OF HCL WITH WATER CLUSTERS - (H2O)(N)HCL, N=1-3

Ab initio MP2 equilibrium geometries of the clusters (H2O)(m)HCl, m = 1-3, and (H2O)(m), n = 1-4, are reported. It is found that the cluster s form hydrogen-bonded rings, with HCl acting as a proton donor. There is a significant increase in the HCl bond length as the cluster size increases, as well as a large red-shift in the HCl stretching frequenc y. The dissociation energy of HCl from (H2O)(m)HCl is appreciably larg er for the trimer and tetramer than for the dimer, which is a conseque nce of cooperativity effects in the hydrogen bonds. We discuss the rel evance of our findings to the understanding of the adsorption of HCl o n ice.