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Abstract The properties of atmospheric nucleation precursors have effects on the physical and chemical behavior of particulate matter. However, molecular understanding of how acidic, neutral and basic gas molecules impact… Click to show full abstract
Abstract The properties of atmospheric nucleation precursors have effects on the physical and chemical behavior of particulate matter. However, molecular understanding of how acidic, neutral and basic gas molecules impact the new particle formation in the atmosphere is rarely considered. In this study, we present the DFT and CCSD(T) study of the hydrogen bonding interactions of HNCO with a neutral species (water), two acidic species (sulfuric acid, hydrogen sulfide), and a basic species (methylamine). The formation of dimer, trimer, tetramer, and pentamer complexes was investigated. The binding energies clearly reveal that the methylamine interacts with HNCO more strongly than H2S and H2O. Due to the strong interactions, the diameters of clusters studied can substantially increase from about ~1–2 A (dimers) to more than 10 A (pentamers).
Journal Title: Computational and Theoretical Chemistry
Year Published: 2021
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