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Structure and bonding in ionized water clusters

Do, Hainam; Besley, Nicholas A.

Authors

Hainam Do

Nicholas A. Besley



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.

Journal Article Type Article
Publication Date Jun 5, 2013
Journal Journal of Physical Chemistry A
Print ISSN 1089-5639
Electronic ISSN 1089-5639
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 117
Issue 25
Institution Citation Do, H., & Besley, N. A. (2013). Structure and bonding in ionized water clusters. Journal of Physical Chemistry A, 117(25), doi:10.1021/jp405052g
DOI https://doi.org/10.1021/jp405052g
Keywords computational chemistry, molecular clusters, basin hopping, hemibonding
Publisher URL http://pubs.acs.org/doi/abs/10.1021/jp405052g
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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