Accession Number : ADA303857

Title :   Computational Determination of Heats of Formation of Energetic Compounds.

Descriptive Note : Journal article,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Politzer, Peter ; Murray, Jane S. ; Grice, M. E.

PDF Url : ADA303857

Report Date : 25 JAN 1996

Pagination or Media Count : 14

Abstract : A recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted. jg p1

Descriptors :   *COMPUTATIONS, *ENERGETIC PROPERTIES, *HEAT OF FORMATION, DENSITY, VAPOR PHASES, EXPLOSIVES, PROPELLANTS, SUBLIMATION, CHEMICAL COMPOUNDS, HEAT OF VAPORIZATION, SOLID PHASES.

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

Distribution Statement : APPROVED FOR PUBLIC RELEASE