Simulating relaxation channels of CO2 in clathrate canocages
dc.contributor.author | Dahoo, P. | |
dc.contributor.author | Puig, R. | |
dc.contributor.author | Lakhlifi, A. | |
dc.contributor.author | Meis, C. | |
dc.contributor.author | Gale, Julian | |
dc.date.accessioned | 2017-03-15T22:23:52Z | |
dc.date.available | 2017-03-15T22:23:52Z | |
dc.date.created | 2017-03-08T06:39:35Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Dahoo, P. and Puig, R. and Lakhlifi, A. and Meis, C. and Gale, J. 2016. Simulating relaxation channels of CO2 in clathrate canocages. 278 (1): Article No | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/50376 | |
dc.identifier.doi | 10.1088/1742-6596/738/1/012072 | |
dc.description.abstract |
The energy levels of CO2 in the small (s) and large (l) nano-cages of cubic sI clathrates are calculated in the Born-Oppenheimer approximation using pairwise atom-atom interaction potentials. In the s cage, the centre of mass of CO2 oscillates with small amplitudes, asymmetrically about the cage center with harmonic frequencies around 100 cm-1. In the l cage, oscillations are anharmonic with large amplitude motions in a plane parallel to the hexagonal faces of the cage and the corresponding frequencies are calculated to be 55 cm-1 and 30 cm-1. Librational harmonic frequencies are calculated at 101.7 cm-1 and 56.0 cm-1 in the 5 cage and at 27.9 cm-1 and 46.4 cm-1 in the l cage. Results show that the coupling between the CO2 molecule and the nano-cage is quite different for the low frequency translational, rotational or librational modes and the high frequency vibrational modes, which consequently leads to different relaxation channels. | |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/ | |
dc.title | Simulating relaxation channels of CO2 in clathrate canocages | |
dc.type | Conference Paper | |
dcterms.source.volume | 738 | |
dcterms.source.issn | 1742-6588 | |
dcterms.source.title | Journal of Physics: Conference Series | |
dcterms.source.series | Journal of Physics: Conference Series | |
curtin.department | Department of Chemistry | |
curtin.accessStatus | Open access |