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Molecules 2018, 23(7), 1781;

DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV

School of Space Science and Physics, Shandong University, Weihai 264209, China
Author to whom correspondence should be addressed.
Academic Editor: Margarida Castell Escuer
Received: 25 June 2018 / Revised: 18 July 2018 / Accepted: 18 July 2018 / Published: 19 July 2018
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2018)
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It is always a difficult task to assign the peaks recorded from a vibrational spectrum. Herein, we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV that can be referenced as inelastic neutron scattering (INS), infrared (IR), and Raman experimental spectrum. The INS spectrum is proportional to the phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with the experimental data, we identified the relative frequency and made scientific assignments through normal vibration modes analysis. The two hydrogen bond (H-bond) peaks among the ice phases from INS were discussed and the dynamic process of the H-bond vibrations was found to be classified into two basic modes. We deduced that two H-bond modes are a general rule among the ice family and more studies are ongoing to investigate this subject. View Full-Text
Keywords: ice XIV; vibrational spectrum; hydrogen bond; CASTEP; first-principles; DFT ice XIV; vibrational spectrum; hydrogen bond; CASTEP; first-principles; DFT

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Zhang, K.; Zhang, P.; Wang, Z.-R.; Zhu, X.-L.; Lu, Y.-B.; Guan, C.-B.; Li, Y. DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV. Molecules 2018, 23, 1781.

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