Theoretical study on the ionic dissociation of halosulfonic acids in small water clusters

Ionic dissociations of the halosulfonic acids HSO3X, X = F, Cl, Br in an aqueous environment are studied by density functional theory and ab initio method calculations of the water clusters HSO3X-(H2O)n, n = 1-4. With a minimum of n = 3, HSO3X is dissociated as a result of proton transfer from HSO3X to H2O.