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

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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Bibliographic Details
Main Authors: Kai Zhang, Peng Zhang, Ze-Ren Wang, Xu-Liang Zhu, Ying-Bo Lu, Cheng-Bo Guan, Yanhui Li
Format: Article
Language:English
Published: MDPI AG 2018-07-01
Series:Molecules
Subjects:
ice XIV
vibrational spectrum
hydrogen bond
CASTEP
first-principles
DFT
Online Access:http://www.mdpi.com/1420-3049/23/7/1781

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