Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane
We compute the hydrogen vibrational spectra for bulk ammonia borane (NH 3BH 3), for both protonated and deuterated cases, using harmonic and anharmonic methodologies as well as low frequency coupling and quantifying dispersive effects to understand their influence on the resulting spectra. Even at 1...
| Main Authors: | , , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2012
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