Polarized librational spectra of proton-ordered ice XI by molecular dynamics simulations

Hidenosuke Itoh, Katsuyuki Kawamura, Takeo Hondoh, Shinji Mae

研究成果査読

15 被引用数 (Scopus)

抄録

A complete set of vibrational spectra of ice XI, proton-ordered phase of ice Ih, has been obtained by molecular dynamics simulations using the Kumagai, Kawamura, and Yokokawa (KKY) potential model which allows unconstrained atomic motions. A remarkable difference between the power spectra of ice Ih and of ice XI was found in the librational band. In ice XI four major librational peaks were observed and assigned to three librational modes: wag, twist, and rock, whereas ice Ih is well known to have a broad librational band. Moreover, characteristic spectral properties, due to the ferroelectric structure of ice XI, were observed in the polarized power spectra of the atom velocities along the crystal axes.

本文言語English
ページ(範囲)4894-4899
ページ数6
ジャーナルJournal of Chemical Physics
109
12
DOI
出版ステータスPublished - 1998
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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