2023-11-212023-11-21http://repository-salesiana.heoq.net/handle/123456789/231910Two stochastic methods in conjunction with ab initio computations were used to explore the potential energy surfaces for the microsolvation of SO4 2- with up to six explicit water molecules. At least three water molecules are needed to stabilize the Coulomb repulsion that prevents the existence of isolated SO4 2-. The formal charge in SO4 2- is strong enough to induce water dissociation and subsequent microsolvation of the resulting HSO4 -, OH- ionic pair. Hydrogen bonds characterized as having complex contributions from covalency and from ionicity are at play stabilizing [SO4(H2O)n]2- clusters. Ionicity and covalency act concomitantly rather than opposedly to strengthen both intermolecular interactions and the resulting O-H bond in HSO4 - after proton abstraction. Copyright © 2019 American Chemical Society.info:eu-repo/semantics/restrictedAccessHydrogen bondsPotential energyQuantum chemistryStochastic systemsAb initio computationsCoulomb repulsionsExplicit water moleculesIntermolecular interactionsProton abstractionStochastic methodsWater dissociationWater moleculeMoleculesArticle