Hydrogen-bond dynamics and Fermi resonance in high-pressure methane filled ice

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DOIResolve DOI: http://doi.org/10.1063/1.2357954
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume125
Issue15
Pages1545096; # of pages: 154504
Subjectab initio calculations; Fermi resonance; high-pressure effects; ice; infrared spectra; isotope effects; organic compounds; potential energy surfaces; vibrational modes
AbstractHigh-pressure, variable temperature infrared spectroscopy and first-principles calculations on the methane filled ice structure (MH-III) at high pressures are used to investigate the vibrational dynamics related to pressure induced modifications in hydrogen bonding. Infrared spectroscopy of isotopically dilute solutions of H2O in D2O is employed together with first-principles calculations to characterize proton dynamics with the pressure induced shortening of hydrogen bonds. A Fermi resonance is identified and shown to dominate the infrared spectrum in the pressure region between 10 and 30 GPa. Significant differences in the effects of the Fermi resonance observed between 10 and 300 K arise from the double-well potential energy surface of the hydrogen bond and quantum effects associated with the proton dynamics.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12330160
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Record identifierdf98b3da-8eb6-4714-a171-950930e5c49e
Record created2009-09-10
Record modified2017-03-23
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