Structure and bonding in ionized water clusters

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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Main Authors: Do, Hainam, Besley, Nicholas A.
Format: Article
Language:English
Published: American Chemical Society 2013
Online Access:http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/1/water.pdf
id nottingham-29970
recordtype eprints
spelling nottingham-299702017-10-13T18:31:27Z http://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 application/pdf en http://eprints.nottingham.ac.uk/29970/1/water.pdf 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 http://pubs.acs.org/doi/abs/10.1021/jp405052g doi:10.1021/jp405052g doi:10.1021/jp405052g
repository_type Digital Repository
institution_category Local University
institution University of Nottingham Malaysia Campus
building Nottingham Research Data Repository
collection Online Access
language English
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.
format Article
author Do, Hainam
Besley, Nicholas A.
spellingShingle Do, Hainam
Besley, Nicholas A.
Structure and bonding in ionized water clusters
author_facet Do, Hainam
Besley, Nicholas A.
author_sort Do, Hainam
title Structure and bonding in ionized water clusters
title_short 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_sort structure and bonding in ionized water clusters
publisher American Chemical Society
publishDate 2013
url http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/
http://eprints.nottingham.ac.uk/29970/1/water.pdf
first_indexed 2018-09-06T11:59:11Z
last_indexed 2018-09-06T11:59:11Z
_version_ 1610859310455193600

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