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Int. J. Mol. Sci. 2011, 12(1), 317-333;

Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement

Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium
Received: 2 December 2010 / Revised: 7 January 2011 / Accepted: 12 January 2011 / Published: 13 January 2011
(This article belongs to the Special Issue Molecular Symmetry)
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We present a general description of the formalism of symmetry-adapted rotator functions (SARFs) for molecules in cylindrical confinement. Molecules are considered as clusters of interaction centers (ICs), can have any symmetry, and can display different types of ICs. Cylindrical confinement can be realized by encapsulation in a carbon nanotube (CNT). The potential energy of a molecule surrounded by a CNT can be calculated by evaluating a limited number of terms of an expansion into SARFs, which offers a significant reduction of the computation time. Optimal molecular orientations can be deduced from the resulting potential energy landscape. Examples, including the case of a molecule with cubic symmetry inside a CNT, are discussed. View Full-Text
Keywords: molecular symmetry; symmetry-adapted rotator functions; cylindrical confinement molecular symmetry; symmetry-adapted rotator functions; cylindrical confinement

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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Verberck, B. Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement. Int. J. Mol. Sci. 2011, 12, 317-333.

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