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...
Main Authors: | , , , , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2018-07-01
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Series: | Molecules |
Subjects: | |
Online Access: | http://www.mdpi.com/1420-3049/23/7/1781 |