Neutron Scattering Measurements and computation of the Quantum Dynamics of Hydrogen molecules trapped in the small and Large cages of Clathrate Hydrates (Articolo in rivista)

Type
Label
  • Neutron Scattering Measurements and computation of the Quantum Dynamics of Hydrogen molecules trapped in the small and Large cages of Clathrate Hydrates (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp4011845 (literal)
Alternative label
  • Daniele Colognesi (1); Milva Celli (1); Lorenzo Ulivi (1); Minzhong Xu (2); Zlatko Bacic' (2) (2013)
    Neutron Scattering Measurements and computation of the Quantum Dynamics of Hydrogen molecules trapped in the small and Large cages of Clathrate Hydrates
    in The journal of physical chemistry. A. (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Daniele Colognesi (1); Milva Celli (1); Lorenzo Ulivi (1); Minzhong Xu (2); Zlatko Bacic' (2) (literal)
Pagina inizio
  • 7314 (literal)
Pagina fine
  • 7326 (literal)
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  • This article is part of the Joel M. Bowman Festschrift special issue. (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/jp4011845 (literal)
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  • 117 (literal)
Rivista
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  • 32 (literal)
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  • (1) Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, via Madonna del Piano 10, I-50019 Sesto Fiorentino, Italy (2) Department of Chemistry, New York University, New York, New York 10003, United States (literal)
Titolo
  • Neutron Scattering Measurements and computation of the Quantum Dynamics of Hydrogen molecules trapped in the small and Large cages of Clathrate Hydrates (literal)
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. (literal)
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