Clusteromics V: Organic Enhanced Atmospheric Cluster Formation.

ABSTRACT: Formic acid (FA) is a prominent candidate for organic enhanced nucleation due to its high abundance and stabilizing effect on smaller clusters. Its role in new particle formation is studied through the use of state-of-the-art quantum chemical methods on the cluster systems (acid)_1-2(FA)₁(base)_1-2 with the acids being sulfuric acid (SA)/methanesulfonic acid (MSA) and the bases consisting of ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA). A funneling approach is used to determine the cluster structures with initial configurations generated through the ABCluster program, followed by semiempirical PM7 and ωB97X-D/6-31++G(d,p) calculations. The final binding free energy is calculated at the DLPNO-CCSD(T_0<

SUBMITTER: Ayoubi D 

PROVIDER: S-EPMC10018713 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature