Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method

A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm , for Ram...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2018-10, Vol.23 (11), p.2780
Main Authors: Jiang, Lu, Yao, Shu-Kai, Zhang, Kai, Wang, Ze-Ren, Luo, Hui-Wen, Zhu, Xu-Liang, Gu, Yue, Zhang, Peng
Format: Article
Language:English
Subjects:
Approximation
Experiments
first-principles DFT
High pressure
Hydrogen
Hydrogen bonding
Hydrogen bonds
Ice
ice X
Inelastic scattering
Infrared absorption
IR absorption
Lattice vibration
Libration
Neutron scattering
Phase transitions
Raman scattering
Raman spectra
Vibration
Vibrational spectra
vibrational spectrum
Vibrations
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Summary:A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm , for Raman scattering and two peaks, at 450 cm and 1507 cm , for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII and VIII and ice X. Despite many experimental and theoretical works on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules23112780