Symmetry-Adapted Rotator Functions for Molecules in Cylindrical Confinement

International Journal of Molecular Sciences

关键词: molecular symmetry;    symmetry-adapted rotator functions;    cylindrical confinement;   

DOI  :  10.3390/ijms12010317

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2011 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.