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Updated: Feb 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters
John C Hey1, Emily J Doyle1, Yuting Chen1
1School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK.
Abstract:
We present putative global minima for the micro-hydrated sulfite SO32-(H2O) and chlorate ClO3-(H2O) systems in the range 3≤N≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤N≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems.This article is part of the theme issue 'Modern theoretical chemistry'.
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