Toward Modeling the Growth of Large Atmospheric Sulfuric Acid-Ammonia Clusters.

ABSTRACT: Studying large atmospheric molecular clusters is needed to understand the transition between clusters and aerosol particles. In this work, we studied the (SA)_n(AM)_n clusters with n up to 30 and the (SA)_m(AM)_m±2 clusters, with m = 6-20. The cluster configurations are sampled using the ABCluster program, and the cluster geometries and thermochemical parameters are calculated using GFN1-xTB. The cluster binding energies are calculated using B97-3c. We find that the addition of sulfuric acid is preferred to the addition of ammonia. The addition free energies were found to have large uncertainties, which could potentially be attributed to errors in the applied level of theory. Based on DLPNO-CCSD(T₀

SUBMITTER: Engsvang M 

PROVIDER: S-EPMC10536041 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature