Reaction mechanisms for the acidic dissociation of HCl in water clusters are considered. Intermediates in the reaction are obtained from stationary points on the potential energy surface of the systems HCl-͑H 2 O͒ n with nϭ4 and 5. These points have been determined by the B3LYP density functional method in an aug-cc-pVDZ atomic orbital ͑AO͒ basis. The total energies of the stationary points are checked by the coupled cluster single-double-triple ͓CCSD͑T͔͒ method in the same AO basis. For the case of nϭ4 a multibody analysis of the interaction energies is performed by the CCSD͑T͒ method as well as by symmetry adapted perturbation theory. The clusters have a completely dissociated form as their energetically lowest minimum.

Articles you may be interested inStructure and properties of the weakly bound cyclic trimer ( H 2 O ) 2 HBr observed by rotational spectroscopy The observation and characterization by rotational spectroscopy of the weakly bound trimer Ar 2 HBr

No abstract