Ground State Resonance Structure of Molecular Clusters of beta-HMX Calculated by Density Functional Theory for THz Frequencies
Abstract
We present calculations of ground state resonance structure associated with molecular clusters of 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 21, 2011
- Accession Number
- ADA545220
Entities
People
- Andrew R. Shabaev
- Lifeng Huang
- Lorenzo Massa
- Samuel G. Lambrakos
Organizations
- United States Naval Research Laboratory