Contribution of methane sulfonic acid to new particle formation in the atmosphere

摘要: Abstract Methane sulfonic acid (MSA) is present in substantial concentrations the gas phase over oceans and coastal regions. We an investigation into contribution of MSA to new particle formation with common atmospheric aerosol nucleation precursors including MSA, methanol, formic acid, acetone, dimethylether, formaldehyde, methyl formate, by making use a quantum chemical approach. Density functional theory calculations indicate that these bimolecular complexes are characterized presence strong inter-molecular hydrogen bonds (SO H⋯O) large binding energies thermodynamic equilibrium constants. Topological analysis employing atoms molecules shows charge density SO H⋯O falls range bonding criteria, but Laplacian at bond critical points exceeds range, which due interactions. In all studied complexes, electrostatic interactions found be main attractive force localized molecular orbital energy decomposition analysis. All environmental fate could play role centers formation. The effect heights (0–12 km) was also considered. Gibbs free decreases increase height owing decrease temperature pressure. calculated within pressure help understand pollution.