Verberck Bart
Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium; E-Mail:
Int J Mol Sci. 2011 Jan 13;12(1):317-33. doi: 10.3390/ijms12010317.
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.
我们给出了适用于处于圆柱受限环境中分子的对称适配转子函数（SARF）形式体系的一般描述。分子被视为相互作用中心（IC）的簇，可具有任何对称性，并能呈现不同类型的IC。圆柱受限可通过封装在碳纳米管（CNT）中来实现。被CNT包围的分子的势能可通过评估SARF展开式中的有限项来计算，这显著减少了计算时间。最优分子取向可从所得的势能面推导得出。文中讨论了一些示例，包括碳纳米管内具有立方对称性分子的情况。
