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Updated: Jan 22, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine
Jakub Kubečka1, Vitus Besel1, Theo Kurtén1
1Institute for Atmospheric and Earth System Research , University of Helsinki , Helsinki FI-00014 , Finland.
Abstract:
We studied the configurational sampling of noncovalently bonded molecular clusters relevant to the atmosphere. In this article, we discuss possible approaches to searching for optimal configurations and present one alternative based on systematic configurational sampling, which seems able to overcome the typical problems associated with searching for global minima on multidimensional potential energy surfaces. Since atmospheric molecular clusters are usually held together by intermolecular bonds, we also present a cost-effective strategy for treating hydrogen bonding and proton transferring by using rigid molecules and ions in different protonation states and illustrate its performance on clusters containing guanidine and sulfuric acid.
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