On the properties and atmospheric implication of amine-hydrated clusters

摘要: Amines have been recognized as important precursor species in the formation of new atmospheric particles. Although dimethylamine–water clusters focus a large number theoretical studies during last few years, some information regarding these clusters, such influence temperature, analysis their weak interactions, and Rayleigh scattering properties, is still lacking. In this study, equilibrium geometric structures thermodynamics (CH3)2NH(H2O)n (n = 1–6) were systematically investigated using density functional theory (PW91PW91) coupled with 6-311++G(3df,3pd) basis set. To determine most stable isomer order different isomers, single-point calculations executed two-point extrapolation method conjunction complete set for all isomers. The optimized show that addition fifth water molecule changes configuration from quasi-planar ring structure to cage-like configuration. Electron shows interactions complexes are mainly medium hydrogen bonds. dependence on temperature conformational population Gibbs free energies determined respect (200–300 K). A was found clusters. Dimethylamine–water favorable at low temperatures, but may be difficult form because combined effect small negative values relative concentration dimethylamine various conditions, implies spontaneously atmosphere. Finally, properties first time.