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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/65188
Record Status
Checked
Record Id
65188
Title
Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates
Contributors
D Colognesi (Istituto dei Sistemi Complessi)
,
M Celli (Istituto dei Sistemi Complessi)
,
L Ulivi (Istituto dei Sistemi Complessi)
,
M Xu (New York U.)
,
Z Bacic (New York U.)
Abstract
We report inelastic neutron scattering (INS) measurements on molecular hydrogen trapped in simple (D2O) and binary (D2O plus perdeuterated tetrahydrofuran) clathrate hydrates, performed at a low temperature using two different neutron spectrometers to probe both energy and momentum transfer. The INS spectra of binary clathrate samples exhibit a rich structure containing sharp bands arising from both the rotational transitions and the rattling modes of the guest H2 molecule. They agree well with the rigorous fully quantum simulations, which account for the subtle effects of the anisotropy, angular and radial, of the host cage on the H2 microscopic dynamics and the resulting spectra. The simple clathrate samples present a much greater challenge, due to the multiple H2 occupancy of the large cages, which makes the quantum calculations an extremely difficult task. In addition, we discuss in detail various physical aspects of the experimental and simulated INS spectra, such as their temperature dependence, the effects of the cage geometry, and the different features associated with the ortho-hydrogen and para-hydrogen species.
Organisation
ISIS
,
ISIS-MARI
,
ISIS-TOSCA
,
STFC
Keywords
ISIS 2013
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem A
117, no. 32 (2013): 7314-7326.
doi:10.1021/jp4011845
2013
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