Hydration of Pure and Base-Containing Sulfuric Acid Clusters Studied by Computational Chemistry Methods

摘要

The formation of hydrates of small molecular sulfuric acid clusters and cluster containing both sulfuric acid and base (ammonia or dimethylamine) has been studied by means of computational chemistry. Using a combined ab initio/density functional approach, formation energies of clusters with up to four sulfuric acid molecules, and up to two base molecules, have been calculated. Consequences for the hydration level of the corresponding clusters have been modelled. While the majority of pure sulfuric acid cluster are comparatively strongly hydrated, base containing cluster were found to be less hydrophilic. Dimethylamine is particularly effective in lowering the hydrophilicity of the cluster. Implications of the hydration profiles on atmospheric processes are discussed.