Raman spectroscopy and cage occupancy of hydrogen clathrate hydrate from first-principle calculation

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DOIResolve DOI: http://doi.org/10.1021/ja904140y
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TypeArticle
Journal titleJournal of the American Chemical Society
Volume131
Issue40
Pages1413214133; # of pages: 2
Subjectraman spectra; clathrate; quantum-mechanical; molecular; molecules; vabrational modes; synthesizing
AbstractStatistically averaged Raman spectra of H2 in hydrogen clathrate are calculated by quantum-mechanical calculations and molecular dynamics simulations. The result shows that the H2 molecules in the large cages and singly occupied small cages are loosely encaged and the vibrational modes are softened and uncoupled, while those in the doubly occupied small cages are tightly confined, the vibrational modes are strongly coupled, and the frequencies are blue-shifted relative to the free gas. This finding provides important new insights on characterizing the cage occupancy and could inspire innovative experiments for synthesizing the clathrate as a hydrogen storage medium.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16140202
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Record identifiera1774100-3a15-401f-ba61-8d552cd0d0cd
Record created2010-09-27
Record modified2016-05-09
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