Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

John C Hey; Emily J Doyle; Yuting Chen; Roy L Johnston

doi:10.1098/rsta.2017.0154

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

Philos Trans A Math Phys Eng Sci. 2018 Mar 13;376(2115):20170154. doi: 10.1098/rsta.2017.0154.

Authors

John C Hey¹, Emily J Doyle¹, Yuting Chen¹, Roy L Johnston²

Affiliations

¹ School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK.
² School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK r.l.johnston@bham.ac.uk.

Abstract

We present putative global minima for the micro-hydrated sulfite SO₃^2-(H₂O) _N and chlorate ClO₃^-(H₂O) _N 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'.

Keywords: chlorate; gas-phase; hydration; nucleation; sulfite; water.