Investigating CH4Thermal Activation in Clathrate Nanocages
© Published under licence by IOP Publishing Ltd. The energy levels of methane molecule trapped, at low temperature, in small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using the Extended Lakhlifi-Dahoo model based on pairwise atom-atom ef...
| Main Authors: | , , , |
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| Format: | Conference Paper |
| Published: |
2017
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| Online Access: | http://hdl.handle.net/20.500.11937/65432 |
| _version_ | 1848761131064098816 |
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| author | Lakhlifi, A. Dahoo, P. Meis, C. Gale, Julian |
| author_facet | Lakhlifi, A. Dahoo, P. Meis, C. Gale, Julian |
| author_sort | Lakhlifi, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © Published under licence by IOP Publishing Ltd. The energy levels of methane molecule trapped, at low temperature, in small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using the Extended Lakhlifi-Dahoo model based on pairwise atom-atom effective interaction potentials. In the s cage, the center of mass of CH 4 exhibits a slightly asymmetrical 3D oscillation motion with small amplitude around the cage center. Two methods were used to calculate the frequencies of such a motion: a 3D harmonic treatment and a 1D Discrete Variable Representation (DVR) treatment in the X, Y and Z directions. They give approximately the same values of, respectively, 133 cm -1 , 108 cm -1 and 120 cm -1 . In the l cage, the oscillations are anharmonic and characterized by large amplitude motions with frequencies of 63 cm -1 , 52 cm -1 and 47 cm -1 . In the s and l nano-cages, the molecule exhibits strongly perturbed rotational motion. The rotational level schemes are quite different from that of the molecular free rotational motion, and for each nano-cage, the obtained levels are described as combination of the free rotation levels. |
| first_indexed | 2025-11-14T10:26:47Z |
| format | Conference Paper |
| id | curtin-20.500.11937-65432 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:26:47Z |
| publishDate | 2017 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-654322023-08-02T06:39:11Z Investigating CH4Thermal Activation in Clathrate Nanocages Lakhlifi, A. Dahoo, P. Meis, C. Gale, Julian © Published under licence by IOP Publishing Ltd. The energy levels of methane molecule trapped, at low temperature, in small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using the Extended Lakhlifi-Dahoo model based on pairwise atom-atom effective interaction potentials. In the s cage, the center of mass of CH 4 exhibits a slightly asymmetrical 3D oscillation motion with small amplitude around the cage center. Two methods were used to calculate the frequencies of such a motion: a 3D harmonic treatment and a 1D Discrete Variable Representation (DVR) treatment in the X, Y and Z directions. They give approximately the same values of, respectively, 133 cm -1 , 108 cm -1 and 120 cm -1 . In the l cage, the oscillations are anharmonic and characterized by large amplitude motions with frequencies of 63 cm -1 , 52 cm -1 and 47 cm -1 . In the s and l nano-cages, the molecule exhibits strongly perturbed rotational motion. The rotational level schemes are quite different from that of the molecular free rotational motion, and for each nano-cage, the obtained levels are described as combination of the free rotation levels. 2017 Conference Paper http://hdl.handle.net/20.500.11937/65432 10.1088/1742-6596/936/1/012071 unknown |
| spellingShingle | Lakhlifi, A. Dahoo, P. Meis, C. Gale, Julian Investigating CH4Thermal Activation in Clathrate Nanocages |
| title | Investigating CH4Thermal Activation in Clathrate Nanocages |
| title_full | Investigating CH4Thermal Activation in Clathrate Nanocages |
| title_fullStr | Investigating CH4Thermal Activation in Clathrate Nanocages |
| title_full_unstemmed | Investigating CH4Thermal Activation in Clathrate Nanocages |
| title_short | Investigating CH4Thermal Activation in Clathrate Nanocages |
| title_sort | investigating ch4thermal activation in clathrate nanocages |
| url | http://hdl.handle.net/20.500.11937/65432 |