Computed Heats of Formation
Abstract
We have computed heats of formation for compounds 1 - 8 (Table 1). The first five are target compounds proposed by M. Trudell (University of New Orleans); 6 - 8 have recently been prepared by R. Schmitt and J. Bottaro (SRI). For the molecular systems 1 - 7, we used our density functional procedure to obtain gas phase heats of formation, which were converted to liquid and solid state values by subtracting, respectively, the heats of vaporization and sublimation. The latter are determined by means of relationships that we have developed involving the computed electrostatic potential on the molecular surface 2,3. (Vibrational energies were obtained from the molecular stoichiometries 4.) For the ionic solid 8, the heat of formation was calculated using the lattice enthalpy and the gas phase heats of formation of the positive and negative ions; the lattice enthalpy was computed from our recently-developed relationship involving anionic surface electrostatic potentials 5. For comparison, the experimental solid phase heats of formation of HMX and RDX are, respectively, 60.4 cal/g and 76.1 cal/g 6.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 09, 1998
- Accession Number
- ADA342426
Entities
People
- M. Edward Grice
- Monica C. Concha
- Pat Lane
- Peter Politzer
Organizations
- University of New Orleans