Structure and bonding in ionized water clusters

Do, Hainam and Besley, Nicholas A. (2013) Structure and bonding in ionized water clusters. Journal of Physical Chemistry A, 117 (25). pp. 5385-5391. ISSN 1089-5639

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Abstract

The structure and bonding in ionized water clusters, (H_2O)n+(n = 3–9), has been studied using the basin hopping search algorithm in combination with quantum chemical calculations. Initially candidate low energy isomers are generated using basin hopping in conjunction with density functional theory. Subsequently, the structures and energies are refined using second order Moller-Plesset perturbation theory and coupled cluster theory, respectively. The lowest energy isomers are found to involve proton transfer to give H_3O+ and a OH radical, which are more stable than isomers containing the hemibonded hydrazine-like fragment (H_2O-OH_2), with the calculated infrared spectra consistent with experimental data. For (H_2O)_9^+ the observation of a new structural motif comprising proton transfer to form H_3O^+ and OH, but with the OH radical involved in hemibonding to another water molecule is discussed.

Item Type: Article
Keywords: computational chemistry, molecular clusters, basin hopping, hemibonding
Schools/Departments: University of Nottingham UK Campus > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1021/jp405052g
Depositing User: Besley, Nick
Date Deposited: 14 Sep 2015 10:19
Last Modified: 15 Sep 2016 15:38
URI: http://eprints.nottingham.ac.uk/id/eprint/29970

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