Accession Number:

ADA310840

Title:

Computed Heats of Formation of Difluoramine Analogues of RDX and HMX.

Descriptive Note:

Technical rept.,

Corporate Author:

NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1996-06-01

Pagination or Media Count:

4.0

Abstract:

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.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Ammunition and Explosives
  • Atomic and Molecular Physics and Spectroscopy
  • Thermodynamics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE