Ground state resonance structure calculated by density functional theory for estimating the dielectric response of the high explosive PETN

摘要

We present calculations of ground state resonance structure associated with the high explosive PETN 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 of 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 NRLMOL was used for the calculations of ground state resonance structure presented here.