Accession Number : ADA303852

Title :   Predicted Heats of Formation of DNAF in Gaseous, Liquid and Solid Phases.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

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

PDF Url : ADA303852

Report Date : 10 OCT 1995

Pagination or Media Count : 3

Abstract : One of the compounds for which we have recently computed the gas phase heats of formation, delta H sub f gaseous), is DNAF, 1 (1). This was done using our density functional procedure (2). In response to interest expressed by the Air Force Armament Laboratory (Eglin AFB), we have now estimated the liquid and solid phase heats of formation of 1. For this purpose, we needed the heats of vaporization, delta H sub vap, and sublimation, delta H sub sub, which we obtained using general correlations between these properties and computed quantities related to electrostatic potentials on molecular surfaces (3). jg p3

Descriptors :   *LIQUIDS, *GASES, *SOLID PHASES, *NITROGEN COMPOUNDS, *HEAT OF FORMATION, QUANTUM THEORY, VAPOR PHASES, SURFACES, OXYGEN, CORRELATION, SUBLIMATION, MOLECULAR STRUCTURE, ELECTROSTATIC CHARGE, CHEMICAL COMPOUNDS, VAPORIZATION.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity
      Thermodynamics

Distribution Statement : APPROVED FOR PUBLIC RELEASE