Next Article in Journal
Panax notoginseng Saponins Protect Cerebral Microvascular Endothelial Cells against Oxygen-Glucose Deprivation/Reperfusion-Induced Barrier Dysfunction via Activation of PI3K/Akt/Nrf2 Antioxidant Signaling Pathway
Next Article in Special Issue
Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones
Previous Article in Journal
Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory
Previous Article in Special Issue
Measurements, Thermodynamic Modeling, and a Hydrogen Bonding Study on the Solubilities of Metoprolol Succinate in Organic Solvents
Open AccessArticle

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

School of Space Science and Physics, Shandong University, Weihai 264209, China
*
Author to whom correspondence should be addressed.
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.
View Full-Text
Keywords: ice X; vibrational spectrum; first-principles DFT; Raman scattering; IR absorption ice X; vibrational spectrum; first-principles DFT; Raman scattering; IR absorption
Show Figures

Graphical abstract

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop