Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane
We compute the hydrogen vibrational spectra for bulk ammonia borane (NH3BH3) using harmonic and anharmonic methodologies as well as quantifying dispersive effects to determine their influence on the resulting spectra. Even at 10K the accounting of anharmonic effects on the IINS signal are more significant than approximations introduced by sampling and interpolating a finite simulation cell to capture dispersion effects. We compare our computed anharmonic power spectrum with IINS spectral measurements and find excellent agreement. This work was supported by the US Department of Energy Basic Energy Sciences' Chemical Sciences, Geosciences and Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1038633
- Report Number(s):
- PNNL-SA-75483; KC0302010; TRN: US201208%%725
- Journal Information:
- Journal of Physical Chemistry C, Vol. 116, Issue 9; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
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