Clusteromics II: Methanesulfonic Acid-Base Cluster Formation.

ABSTRACT: The role of methanesulfonic acid (MSA) in atmospheric new particle formation remains highly uncertain. Using state-of-the-art computational methods, we study the electrically neutral (MSA)_0-2(base)_0-2 clusters, with base = ammonia (A), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA). The cluster configurations are obtained using the ABCluster program and the number of initial cluster configurations is reduced based on PM7 calculations. Thermochemical parameters are calculated using the quasi-harmonic approximation based on the ωB97X-D/6-31++G(d,p) cluster structures and vibrational frequencies. The single point energies are calculated at the DLPNO-CCSD(T₀)/aug-cc-pVTZ level of theory. We find that MSA shows a different

SUBMITTER: Elm J 

PROVIDER: S-EPMC8264942 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature