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Int. J. Mol. Sci. 2011, 12(1), 317-333; doi:10.3390/ijms12010317
Article

Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement

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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Abstract

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.
Keywords: molecular symmetry; symmetry-adapted rotator functions; cylindrical confinement molecular symmetry; symmetry-adapted rotator functions; cylindrical confinement
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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