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| Author | Verberck, B. | ||||
| Title | Symmetry-adapted rotator functions for molecules in cylindrical confinement | Type | A1 Journal article | ||
Year  |
2011 | Publication | International journal of molecular sciences | Abbreviated Journal | Int J Mol Sci |
| Volume | 12 | Issue | 1 | Pages | 317-333 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| 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. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000286583400017 | Publication Date | 2011-01-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1422-0067; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.226 | Times cited | 1 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.226; 2011 IF: NA | ||
| Call Number | UA @ lucian @ c:irua:88048 | Serial | 3402 | ||
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