Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method
School of Space Science and Physics, Shandong University, Weihai 264209, China
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Molecules 2018, 23(11), 2780; https://doi.org/10.3390/molecules23112780
Received: 27 September 2018 / Revised: 23 October 2018 / Accepted: 24 October 2018 / Published: 26 October 2018
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2018)
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−1, for Raman scattering and two peaks, at 450 cm−1 and 1507 cm−1, 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.
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MDPI and ACS Style
Jiang, L.; Yao, S.-K.; Zhang, K.; Wang, Z.-R.; Luo, H.-W.; Zhu, X.-L.; Gu, Y.; Zhang, P. Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method. Molecules 2018, 23, 2780.
AMA Style
Jiang L, Yao S-K, Zhang K, Wang Z-R, Luo H-W, Zhu X-L, Gu Y, Zhang P. Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method. Molecules. 2018; 23(11):2780.
Chicago/Turabian StyleJiang, Lu; Yao, Shu-Kai; Zhang, Kai; Wang, Ze-Ren; Luo, Hui-Wen; Zhu, Xu-Liang; Gu, Yue; Zhang, Peng. 2018. "Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method" Molecules 23, no. 11: 2780.
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