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

ABSTRACT: We present putative global minima for the micro-hydrated sulfite SO32-(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'.

SUBMITTER: Hey JC

PROVIDER: S-EPMC5805918 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature

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

Hey John C JC Doyle Emily J EJ Chen Yuting Y Johnston Roy L RL

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 20180301 2115

We present putative global minima for the micro-hydrated sulfite SO32-(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 tha ...[more]

PMID: 29431682

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