Atmospheric implication of synergy in methanesulfonic acid-base trimers: a theoretical investigation.

ABSTRACT: Synergy between molecules is ubiquitous in atmospheric clusters and significantly affects new particle formation (NPF). Herein, the effects of the synergy between base molecules on the stability and evaporation of MSA-X-Y (MSA = methanesulfonic acid; X, Y = ammonia (A), methylamine (M), or dimethylamine (D)) trimers were investigated via density functional theory (DFT) and the atmospheric clusters dynamic code (ACDC) method. The results show that proton transfer from MSA to X is exothermal and barrierless due to the synergy between X and Y molecules in MSA-X-Y trimers compared with MSA-X dimers. Cyclic hydrogen bonds are a typical characteristic of the stable trimers. Topological analysis using atoms in molecules (AIM) theory indicates that the electron density (ρ) and Laplac

SUBMITTER: Chen D 

PROVIDER: S-EPMC9049051 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature