Computational analysis of vibrational spectrum and hydrogen bonds of ice XVII
Based on first-principles density functional theory, we investigated the relationship between the vibrational normal modes and the spectrum of the newest laboratory-prepared ice phase, an empty clathrate hydrate structure from gas hydrate named ice XVII. A 48-molecule supercell was designed to mimic...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2019-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ab1513 |