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.
|Number of pages||14|
|Journal||Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences|
|Publication status||Published - 5 Feb 2018|