Extrapolating Local Coupled Cluster Calculations toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters.

ABSTRACT: Aerosols are the largest source of uncertainty in modern global radiative forcing modeling. Atmospheric molecular clusters are important intermediates in atmospheric new particle formation (NPF). The evaporation rate of clusters can be calculated using quantum chemical methods, with an exponential dependence on the free energy. Hence, for simulating accurate NPF rates, high-accuracy calculations are needed. We have constructed a versatile benchmark set of 218 conformers of atmospheric molecular dimer clusters consisting of sulfuric acid (SA), formic acid (FA), nitric acid (NA), methanesulfonic acid (MSA), water (W), ammonia (AM), methylamine (MA), dimethylamine (DMA), trimethylamine (TMA), and ethylenediamine (EDA) molecules. Using this test set, we benchmark the local coupled cluster meth

SUBMITTER: Knattrup Y 

PROVIDER: S-EPMC12529178 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature