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    Investigating CH4Thermal Activation in Clathrate Nanocages

    Access Status
    Open access via publisher
    Authors
    Lakhlifi, A.
    Dahoo, P.
    Meis, C.
    Gale, Julian
    Date
    2017
    Type
    Conference Paper
    
    Metadata
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    Citation
    Lakhlifi, A. and Dahoo, P. and Meis, C. and Gale, J. 2017. Investigating CH4Thermal Activation in Clathrate Nanocages.
    Source Title
    Journal of Physics: Conference Series
    DOI
    10.1088/1742-6596/936/1/012071
    ISSN
    1742-6588
    School
    School of Molecular and Life Sciences (MLS)
    URI
    http://hdl.handle.net/20.500.11937/65432
    Collection
    • Curtin Research Publications
    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.

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