Theoretical analysis of sulfuric acid-dimethylamine-oxalic acid-water clusters and implications for atmospheric cluster formation.

ABSTRACT: In recent years, organic compounds potentially involved in atmospheric particle formation have received increased attention. However, the contributions of organic acids as precursors in nucleation remain ambiguous. In this study, the low-lying structures and thermodynamics of the sulfuric acid-dimethylamine-oxalic acid-water system are obtained at the M06-2X/6-311+G(2d,p) level, and the single point energy of the clusters has been calculated at the DF-LMP2-F12/VDZ-F12 level. The formations of the multicomponent clusters are predicted based on thermodynamics, involving proton transfer and hydrogen bonding interactions. Oxalic acid can synergistically promote the formation of the sulfuric acid-dimethylamine-oxalic acid-water system while inhibiting this with the addition of more sulfuric aci

SUBMITTER: Chen J 

PROVIDER: S-EPMC9364903 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature