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Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX
Abstract
The experimental solid-state terahertz (THz) spectrum (3-120 cm(-1)) of the beta-crystal form of the high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) has been analyzed using solid-state density functional theory calculations. Various density functionals (both generalized gradient approximation and local density approximation) are compared in terms of their abilities to reproduce the experimentally observed solid-state structure and low-frequency vibrational motions. Good-to-excellent agreement between solid-state theory and experiment can be achieved in the THz region where isolated-molecule calculations fail to reproduce the observed spectral features, demonstrating a clear limitation of using isolated-molecule calculations for the assignment of THz frequency motions in molecular solids. The deficiency of isolated-molecule calculations is traced to modification of the molecular structure in the solid state through crystal packing effects and the formation of weak C-H...O hydrogen bonds.
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Cites
Applications of terahertz spectroscopy to pharmaceutical sciences
Taday, P. F. (2004) · Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2003.1321 · Cited by 239
Cited by
Terahertz spectroscopy and imaging - Modern techniques and applications
Jepsen, P. U., Cooke, D. G., & Koch, M. (2011) · Laser & Photonics Reviews · doi:10.1002/lpor.201000011 · Cited by 2,091
Tutorial: An introduction to terahertz time domain spectroscopy (THz-TDS)
Neu, J., & Schmuttenmaer, C. A. (2018) · Journal of Applied Physics · doi:10.1063/1.5047659 · Cited by 675
Lien Nguyen, K., Friščić, T., Day, G. M., Gladden, L. F., & Jones, W. (2007) · Nature Materials · doi:10.1038/nmat1848 · Cited by 289
Zeitler, J. A., Shen, Y., Baker, C., Taday, P. F., Pepper, M., & Rades, T. (2007) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.20789 · Cited by 208
Drug hydrate systems and dehydration processes studied by terahertz pulsed spectroscopy
ZEITLER, J., KOGERMANN, K., RANTANEN, J., RADES, T., TADAY, P., PEPPER, M., AALTONEN, J., & STRACHAN, C. (2007) · International Journal of Pharmaceutics · doi:10.1016/j.ijpharm.2006.10.027 · Cited by 150
Metadata
- Authors
- Allis, D. G., Prokhorova, D. A., & Korter, T. M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-01-14
- Volume
- 110
- Issue
- 5
- Pages
- 1951-1959
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2076182611
- Cited by
- 162
- References
- 1
- FWCI
- 28.42
- Type
- journal article
- Language
- en
- Open access
- closed
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- Allis, D. G., Prokhorova, D. A., & Korter, T. M. (2006). Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp0554285
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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