Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters.

ABSTRACT: The nucleation process leading to the formation of new atmospheric particles plays a crucial role in aerosol research. Quantum chemical (QC) calculations can be used to model the early stages of aerosol formation, where atmospheric vapor molecules interact and form stable molecular clusters. However, QC calculations heavily depend on the chosen computational method, and when dealing with large systems, striking a balance between accuracy and computational cost becomes essential. We benchmarked the binding energies and structures and found the B97-3c method to be a good compromise between the accuracy and computational cost for studying large cluster systems. Further, we carefully assessed configurational sampling procedures for targeting large atmospheric molecular clusters containing up t

SUBMITTER: Wu H 

PROVIDER: S-EPMC10688134 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature