Molecular conformations of nitramine explosives MM3 and ab initio studies
Conference
·
OSTI ID:126870
- Agency for Defense Development, Taejon (Korea, Republic of)
With our group`s continuing interest in structure-reactivity relationships in explosives, molecular mechanics (MM3) parameters for nitramines have been carefully examined. Molecular properties of various nitramines including. RDX and HMX, namely geometries, rotational barriers, charge distributions, and molecular electrostatic potentials have been investigated by using MM3 and ab initio calculations. Based on MN3 and ab initio structural informations, we have attempted to fit the experimental densities and impact sensitivities, which are of importance to understand the performance of new explosive molecules.
- OSTI ID:
- 126870
- Report Number(s):
- CONF-950402--
- Country of Publication:
- United States
- Language:
- English
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