Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band
The hydrogen-disordered structure of ice III makes it difficult to analyze its vibrational spectrum theoretically. To clarify the contribution of hydrogen bonds (HBs), we constructed a 24-molecule supercell to mimic the real structure and performed first-principles density functional theory calculat...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-06-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/12/7/910 |