Accession Number : ADA328216

Title :   Computed Heats of Formation.

Descriptive Note : Technical rept. no. 99,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Grice, M. E. ; Lane, Pat

PDF Url : ADA328216

Report Date : 13 AUG 1997

Pagination or Media Count : 4

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.

Descriptors :   *HEAT OF FORMATION, DENSITY, VIBRATION, COMPUTATIONS, THERMODYNAMICS, VAPOR PHASES, ORGANIC COMPOUNDS, NITROGEN OXIDES, ELECTROSTATICS, SOLID STATE CHEMISTRY, INORGANIC COMPOUNDS, CHEMICAL COMPOUNDS, HEAT OF VAPORIZATION, HEAT OF SUBLIMATION.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE