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) : Politzer, Peter ; Grice, M. E. ; Lane, Pat

PDF Url : ADA310840

Report Date : JUN 1996

Pagination or Media Count : 4

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).

Descriptors :   *AMINES, *RDX, *FLUORINE COMPOUNDS, *HMX, *HEAT OF FORMATION, DENSITY, VIBRATION, COMPUTATIONS, THERMODYNAMICS, ENERGY, VAPOR PHASES, GASES, SURFACES, MOLECULAR STRUCTURE, ELECTROSTATICS, STOICHIOMETRY, SOLID STATE CHEMISTRY, HEAT OF SUBLIMATION.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Ammunition and Explosives
      Atomic and Molecular Physics and Spectroscopy
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE