Hauptseite > Publikationsdatenbank > Methane clathrate: CH4 quantum rotor state dependent rattling potential > print

001     57070
005     20240619092048.0
024 7 _ |a pmid:17166036
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024 7 _ |a 10.1063/1.2400031
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041 _ _ |a eng
082 _ _ |a 540
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|a Physics, Atomic, Molecular & Chemical
100 1 _ |a Prager, M.
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245 _ _ |a Methane clathrate: CH4 quantum rotor state dependent rattling potential
260 _ _ |a Melville, NY
|b American Institute of Physics
|c 2006
300 _ _ |a 214703
336 7 _ |a Journal Article
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336 7 _ |a article
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440 _ 0 |a Journal of Chemical Physics
|x 0021-9606
|0 3145
|v 125
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a In methane hydrate the dominant peak in the density of states above 3 meV represents a rattling mode of the guest molecule CH(4) in the large ice cages. This mode shifts from 6.7 meV at T=4.5 K to T=30 K to 7.14 meV with conversion of CH(4) guest molecules into the tunneling ground state. The less symmetric angular density distribution PsiPsi(*) in the excited rotational state compared to the ground state allows the methane to fit better in the orientation dependent cage potential surface. This leads to a larger average distance to the cage-forming molecules with a weaker potential and a reduced rattling energy. A two state single particle model with characteristic rattling energies of 5.20 meV for pure T-methane and 7.3 meV for pure A-methane weighted by the population factors can fit the data.
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773 _ _ |a 10.1063/1.2400031
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