Estimation of the crystalline density of nitramine (N-NO2 based) high energy density materials (HEDM)

Abstract

Estimation of the crystalline density of nitramine high energy density materials (HEDM) using semiempirical calculations was discussed. The calculations were made by scaling the computed molecular volume and density calibrated on experimental data. The calculations were carried out with the program package Gaussian 98W based on the neglect of diatomic differential overlap (NDDO) approximation.