Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems.

ABSTRACT: Atmospheric molecular clusters, the onset of secondary aerosol formation, are a major part of the current uncertainty in modern climate models. Quantum chemical (QC) methods are usually employed in a funneling approach to identify the lowest free energy cluster structures. However, the funneling approach highly depends on the accuracy of low-cost methods to ensure that important low-lying minima are not missed. Here we present a reparameterized GFN1-xTB model based on the clusteromics I-V datasets for studying atmospheric molecular clusters (AMC), denoted AMC-xTB. The AMC-xTB model reduces the mean of electronic binding energy errors from 7-11.8 kcal mol^-1 to roughly 0 kcal mol^-1 and the root mean square deviation from 7.6-12.3 kcal mol^-1 to 0.81-1.45 kcal

SUBMITTER: Knattrup Y 

PROVIDER: S-EPMC11191700 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature