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dc.contributor.authorLakhlifi, A.
dc.contributor.authorDahoo, P.
dc.contributor.authorMeis, C.
dc.contributor.authorGale, Julian
dc.date.accessioned2018-02-19T07:58:19Z
dc.date.available2018-02-19T07:58:19Z
dc.date.created2018-02-19T07:13:31Z
dc.date.issued2017
dc.identifier.citationLakhlifi, A. and Dahoo, P. and Meis, C. and Gale, J. 2017. Investigating CH4Thermal Activation in Clathrate Nanocages.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/65432
dc.identifier.doi10.1088/1742-6596/936/1/012071
dc.description.abstract

© 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.

dc.titleInvestigating CH4Thermal Activation in Clathrate Nanocages
dc.typeConference Paper
dcterms.source.volume936
dcterms.source.issn1742-6588
dcterms.source.titleJournal of Physics: Conference Series
dcterms.source.seriesJournal of Physics: Conference Series
curtin.departmentSchool of Molecular and Life Sciences (MLS)
curtin.accessStatusOpen access via publisher


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