Computed Heats of Formation of Difluoramine Analogues of RDX and HMX.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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We have used our density functional procedure 1 to compute the heats of formation of three difluoramine analogues of RDX and HMX, 1 - 3. The vibrational energies were determined from the molecular stoichiometries 2. The density functional calculations give the gas phase heat of formation, which we convert to the solid state value by subtracting the heat of sublimation. We obtain the latter by means of the relationship that we have developed between the heat of sublimation and the computed electrostatic potential on the molecular surface 3.
- Inorganic Chemistry
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