Structure and bonding in ionized water clusters
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....
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| Format: | Article |
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American Chemical Society
2013
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| Online Access: | https://eprints.nottingham.ac.uk/29970/ |
| _version_ | 1848793893877841920 |
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| author | Do, Hainam Besley, Nicholas A. |
| author_facet | Do, Hainam Besley, Nicholas A. |
| author_sort | Do, Hainam |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:07:32Z |
| format | Article |
| id | nottingham-29970 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:07:32Z |
| publishDate | 2013 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-299702020-05-04T16:37:34Z https://eprints.nottingham.ac.uk/29970/ Structure and bonding in ionized water clusters Do, Hainam Besley, Nicholas A. 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. American Chemical Society 2013-06-05 Article PeerReviewed 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 computational chemistry molecular clusters basin hopping hemibonding http://pubs.acs.org/doi/abs/10.1021/jp405052g doi:10.1021/jp405052g doi:10.1021/jp405052g |
| spellingShingle | computational chemistry molecular clusters basin hopping hemibonding Do, Hainam Besley, Nicholas A. Structure and bonding in ionized water clusters |
| title | Structure and bonding in ionized water clusters |
| title_full | Structure and bonding in ionized water clusters |
| title_fullStr | Structure and bonding in ionized water clusters |
| title_full_unstemmed | Structure and bonding in ionized water clusters |
| title_short | Structure and bonding in ionized water clusters |
| title_sort | structure and bonding in ionized water clusters |
| topic | computational chemistry molecular clusters basin hopping hemibonding |
| url | https://eprints.nottingham.ac.uk/29970/ https://eprints.nottingham.ac.uk/29970/ https://eprints.nottingham.ac.uk/29970/ |