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

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...

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Detalles Bibliográficos
Autores principales: Zhang, Kai, Zhang, Peng, Wang, Ze-Ren, Zhu, Xu-Liang, Lu, Ying-Bo, Guan, Cheng-Bo, Li, Yanhui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099920/
https://www.ncbi.nlm.nih.gov/pubmed/30029537
http://dx.doi.org/10.3390/molecules23071781
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author Zhang, Kai
Zhang, Peng
Wang, Ze-Ren
Zhu, Xu-Liang
Lu, Ying-Bo
Guan, Cheng-Bo
Li, Yanhui
author_facet Zhang, Kai
Zhang, Peng
Wang, Ze-Ren
Zhu, Xu-Liang
Lu, Ying-Bo
Guan, Cheng-Bo
Li, Yanhui
author_sort Zhang, Kai
collection PubMed
description 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.
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spelling pubmed-60999202018-11-13 DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV Zhang, Kai Zhang, Peng Wang, Ze-Ren Zhu, Xu-Liang Lu, Ying-Bo Guan, Cheng-Bo Li, Yanhui Molecules Article 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. MDPI 2018-07-19 /pmc/articles/PMC6099920/ /pubmed/30029537 http://dx.doi.org/10.3390/molecules23071781 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Kai
Zhang, Peng
Wang, Ze-Ren
Zhu, Xu-Liang
Lu, Ying-Bo
Guan, Cheng-Bo
Li, Yanhui
DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title_full DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title_fullStr DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title_full_unstemmed DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title_short DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
title_sort dft simulations of the vibrational spectrum and hydrogen bonds of ice xiv
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6099920/
https://www.ncbi.nlm.nih.gov/pubmed/30029537
http://dx.doi.org/10.3390/molecules23071781
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