Preprint Article Version 1 This version is not peer-reviewed

DFT simulations of the vibrational spectrum and hydrogen bonds of ice XIV

Version 1 : Received: 25 June 2018 / Approved: 26 June 2018 / Online: 26 June 2018 (12:44:03 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Molecules 2018, 23, 1781
DOI: 10.3390/molecules23071781

Abstract

It is always a difficult task to assign the peaks recorded from vibrational spectrum. Herein we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV and can be referenced as inelastic neutron scattering (INS), IR, and Raman experimental spectrum. The INS spectrum is proportional to 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 experimental data, we identified the relative frequency and made scientific assignments by normal vibration modes analysis. The debating two hydrogen bond (H-bond) peaks among ice phases from INS have been discussed and the dynamic process of H-bond vibrations were found to be classified into two basic modes. we deduce that two H-bond modes are a general rule among ice family and more works are ongoing to investigate this subject.

Subject Areas

ice XIV; vibrational spectrum; hydrogen bond; CASTEP, first-principles; DFT

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