Computed Heats of Formation.
Abstract
Computed heats of formation for 1-4. We have used our density functional procedure 1 to compute the heats of formation of the compounds 1 - 4, in response to a request from R. Naylor (Allegany Ballistics Laboratory). 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 liquid and solid state values by subtracting, respectively, the heat of vaporization and the heat of sublimation. These are obtained by means of relationships that we have developed involving the computed electrostatic potential on the molecular surface 3,4.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 13, 1997
- Accession Number
- ADA328216
Entities
People
- M. Edward Grice
- Pat Lane
- Peter Politzer
Organizations
- University of New Orleans