Migration of hydrogen radicals through clathrate hydrate cages

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2009.08.044
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TypeArticle
Journal titleChemical Physics Letters
Volume479
Issue4-6
Pages234237; # of pages: 4
SubjectElectronic structure; hydrogen; migration; clathrate; H-radicals; energy barriers; n-propyl; propane; tetrahydrofuran/H2
AbstractElectronic structure calculations are used to determine energy barriers to hydrogen radical migration in structure II clathrate small and large cages. Migration of H-radicals through pentagonal and hexagonal faces of small and large cages are considered and energies barriers calculated at the MP2 level with the 6-311++G(d,p) basis set are 61 and 17 kJ mol−1, respectively. Energy barriers (with tunneling corrections) are used to estimate escape rates from the cages and to explain results of recent experiments on the transformation of n-propyl radical in the propane hydrate and the behavior of hydrogen radicals in tetrahydrofuran/H2 hydrates.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16181456
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Record identifier2bf2dfd6-ba06-47f0-a6b4-fcdb6411b197
Record created2011-02-09
Record modified2016-05-09
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