Herein,viathe first-principles density functional theory, CASTEP code, we investigated the 15 vibrational normal modes of ferroelectric hydrogen-ordered phase of ice Ic and the two peaks of hydrogen bond are clarified.
The normal modes of ice IX were investigated
using the CASTEP code
package, which is based on density functional theory. We found that
the translational modes could be divided into three categories: four-bond
vibrations, which possessed the highest energy; two-bond vibrations,
which possessed the medium energy; and cluster vibrations with the
lowest energy. The former two categories represent monomers vibrating
against neighbors and present as two distinct peaks in many ice phases
recorded in inelastic neutron-scattering experiments. It is typically
difficult to assign the molecular vibration peaks in the far infrared
region. The method we developed to analyze the normal modes, especially
in the translation band of ice IX, provided physical insights into
the vibrational spectrum of ice.
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