Abstract
We present in this study calculations of the ground-state resonance structures associated with the high explosives β-HMX, PETN, RDX, TNT1, and TNT2 using density functional theory (DFT). Our objective is the construction of parameterized dielectric-response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric-response functions provide the basis for analyses pertaining to the dielectric properties of explosives. In particular, these dielectric-response functions provide quantitative initial estimates of spectral-response features for subsequent adjustment with knowledge of additional information, such as laboratory measurements and other types of theory-based calculations. With respect to qualitative analyses, these spectra provide for the molecular-level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of the ground-state resonance structures presented here.
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This study is supported by the Office of Naval Research.
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Huang, L., Shabaev, A., Lambrakos, S.G. et al. Dielectric Response of High Explosives at THz Frequencies Calculated Using Density Functional Theory. J. of Materi Eng and Perform 21, 1120–1132 (2012). https://doi.org/10.1007/s11665-011-0020-3
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DOI: https://doi.org/10.1007/s11665-011-0020-3