TY - JOUR
T1 - Polarized librational spectra of proton-ordered ice XI by molecular dynamics simulations
AU - Itoh, Hidenosuke
AU - Kawamura, Katsuyuki
AU - Hondoh, Takeo
AU - Mae, Shinji
PY - 1998
Y1 - 1998
N2 - 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.
AB - 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.
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U2 - 10.1063/1.477100
DO - 10.1063/1.477100
M3 - Article
AN - SCOPUS:0032558366
SN - 0021-9606
VL - 109
SP - 4894
EP - 4899
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 12
ER -