engleski

Quantum translation-rotation dynamics of methane in clathrate hydrates

ethane hydrate represents a special class of inclusion compounds in which methane molecules are encapsulated in the cages formed by the network of hydrogen-bonded water molecules. The main interest in these systems arises from the possibility that methane hydrate may be a major energy resource in the future and the role it could play in past and future climate changes. Theoretical simulations can provide valuable insights in exploring the properties of methane hydrates and guide the future experimental investigations. In order for theory to yield results which have a predictive power it is essential to have: i) quantitative description of the methane-water potential and ii) the methodology for accurate calculation of the various spectroscopic observable that can be compared with the experimental data. For that purpose we have developed a computer program for full dimensional quantum calculations of the translational-rotational energy levels and wave functions of a polyatomic molecule which is confined in (or bounded to) a much heavier entity. Here we will present the results of the first stage of the program i.e. 6D bound state calculations of the energy levels and wave functions of a methane molecule trapped inside the small and large cages of sI clathrate hydrate. Obtained results elucidate for the first time the quantum dynamics of the coupled translational and rotational motion of the methane molecule within the cages of sI clathrate hydrate.

quantum dynamics; methane hydrates

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