Molecular vibrations of methane molecules in the structure i clathrate hydrate from ab initio molecular dynamics simulation

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

研究成果: Article査読

43 被引用数 (Scopus)

抄録

Vibrational frequencies of guest molecules in clathrate hydrates reflect the molecular environment and dynamical behavior of molecules. A detailed understanding of the mechanism for the vibrational frequency changes of the guest molecules in the clathrate hydrate cages is still incomplete. In this study, molecular vibrations of methane molecules in a structure I clathrate hydrate are calculated from ab initio molecular dynamics simulation. The vibrational spectra of methane are computed by Fourier transform of autocorrelation functions, which reveal distinct separation of each vibrational mode. Calculated symmetric and asymmetric stretching vibrational frequencies of methane molecules are lower in the large cages than in the small cages (8 and 16 cm -1 for symmetric and asymmetric stretching, respectively). These changes are closely linked with the C-H bond length. The vibrational frequencies for the bending and rocking vibrational modes nearly overlap in each of the cages.

本文言語English
論文番号044508
ジャーナルJournal of Chemical Physics
136
4
DOI
出版ステータスPublished - 2012 1月 28

ASJC Scopus subject areas

  • 物理学および天文学一般
  • 物理化学および理論化学

フィンガープリント

「Molecular vibrations of methane molecules in the structure i clathrate hydrate from ab initio molecular dynamics simulation」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル