We present calculations of ground state resonance structure associated with the high explosives β-HMX using density functional theory (DFT), which is for the construction of parameterized dielectric response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric functions provide for different types of analyses concerning the dielectric response of explosives. In particular, these dielectric response functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory based calculations. With respect to qualitative analysis, these spectra provide for the molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.
- Design Engineering Division and Computers and Information in Engineering Division
Dielectric Response of β-HMX at THz Frequencies Calculated by Density Functional Theory
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Huang, L, Shabaev, A, Lambrakos, SG, Bernstein, N, Jacobs, VL, Finkenstadt, D, & Massa, L. "Dielectric Response of β-HMX at THz Frequencies Calculated by Density Functional Theory." Proceedings of the ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. Volume 2: 31st Computers and Information in Engineering Conference, Parts A and B. Washington, DC, USA. August 28–31, 2011. pp. 83-89. ASME. https://doi.org/10.1115/DETC2011-47669
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