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

Research output: Contribution to journalArticle

Authors

Colleges, School and Institutes

External organisations

  • School of Chemistry

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.

Details

Original languageEnglish
Article number20170154
Number of pages14
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume376
Issue number2115
Publication statusPublished - 5 Feb 2018

Keywords

  • sulfite , chlorate , water , gas-phase , hydration , nucleation