Exotic spectra and lattice vibrations of ice X using the DFT method

• DOI: 10.20944/preprints201809.0547.v1
• Publication Date: 2018-10-11T01:56:48Z
• Authors: Lu Jiang; Shu-Kai Yao; Kai Zhang; Ze-Ren Wang; Hui-Wen Luo; Xu-Liang Zhu; Yue Gu; Peng Zhang
• Keywords: Raman scattering; 0301 basic medicine; 0303 health sciences; physical_chemistry; Spectrum Analysis; Ice; Organic chemistry; first-principles DFT; vibrational spectrum; Models, Theoretical; Article; 03 medical and health sciences; QD241-441; ice X; IR absorption

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. Theoretically, an ideal crystal of ice X only 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/VIII and ice X. Despite much experimental and theoretical work 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.