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Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement
Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium
Received: 2 December 2010; in revised form: 7 January 2011 / Accepted: 12 January 2011 / Published: 13 January 2011
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
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Verberck, B. Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement. Int. J. Mol. Sci. 2011, 12, 317-333.
Verberck B. Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement. International Journal of Molecular Sciences. 2011; 12(1):317-333.
Verberck, Bart. 2011. "Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement." Int. J. Mol. Sci. 12, no. 1: 317-333.