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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| Автори: | , , , , , , |
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| Формат: | Artigo |
| Мова: | Inglês |
| Опубліковано: |
MDPI AG
2018-07-01
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| Серія: | Molecules |
| Предмети: | |
| Онлайн доступ: | http://www.mdpi.com/1420-3049/23/7/1781 |
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