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Pathways for hydrogen bond switching in a tetrameric methanol cluster

Mella, Massimo and Harris, Kenneth David Maclean ORCID: 2009. Pathways for hydrogen bond switching in a tetrameric methanol cluster. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 11 (47) , pp. 11340-11346. 10.1039/B911556K

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Computational techniques (second order Møller–Plesset MP2 perturbation theory in conjunction with medium and large size basis sets) are applied to explore structural aspects of a hydrogen -bonded tetrameric cluster of methanol molecules, based geometrically on a tetrahedral arrangement of the four oxygen atoms of the cluster . The hydrogen-bonded structures that represent minima on the potential energy surface are established, and the complete set of pathways that allow interconversion between these structures through “switching” of the hydrogen bonding arrangement are elucidated. The implications of these results in terms of dynamic properties of the cluster are discussed.

Item Type: Article
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Last Modified: 18 Oct 2022 13:11

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