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Issue 47, 2009
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Pathways for hydrogen bond switching in a tetrameric methanol cluster

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Abstract

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.

Graphical abstract: Pathways for hydrogen bond switching in a tetrameric methanol cluster

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Article information


Submitted
12 Jun 2009
Accepted
16 Sep 2009
First published
27 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11340-11346
Article type
Paper

Pathways for hydrogen bond switching in a tetrameric methanol cluster

M. Mella and K. D. M. Harris, Phys. Chem. Chem. Phys., 2009, 11, 11340
DOI: 10.1039/B911556K

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