Vibrational spectra of deuterated methane and water molecules in structure i clathrate hydrate from ab initio MD simulation

Masaki Hiratsuka, Ryo Ohmura, Amadeu K. Sum, Kenji Yasuoka

Research output: Contribution to journalArticle

1 Citation (Scopus)


The deuteration of the lattice molecules in clathrate hydrates is a widely used experimental technique to clearly separate the vibrational modes. However, the effect of the deuteration on the vibrational spectra and molecular motions is not fully understood. Since the guest-host coupling may change the vibrational spectra, a detailed analysis of the vibrational spectra of deuterated clathrate hydrate is significant in the understanding of the mechanism of the vibrational shift. In this study, the vibrational spectra of the deuterated methane hydrates were calculated by ab initio molecular dynamics simulation. The intramolecular vibrational frequency of the methane in D2O lattice and deuterated methane in H2O lattice was calculated and compared with the pure methane hydrate. The bending, rocking and overtone of the bending mode was also reported. The effect of coupling of the rattling motions of guest and host molecules on the vibrational spectra was revealed.

Original languageEnglish
Pages (from-to)813-817
Number of pages5
JournalMolecular Simulation
Issue number10-12
Publication statusPublished - 2015 Aug 13



  • ab initio calculation
  • clathrate hydrates
  • molecular dynamics
  • molecular vibration

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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