Accession Number : ADA285957

Title :   Calculated Heats of Formation of Some Predicted Stable C, N, O, F Molecules.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

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

Report Date : 20 OCT 1994

Pagination or Media Count : 6

Abstract : 21 POTENTIAL ENERGETIC MOLECULES, CONTAINING ONLY C, N, 0, F, were found to have true local energy minimal at the Hartree-Fock 6-31G* computational level. A density functional procedure was used to find their gas phase heats of formation. The nitros group significantly increases Delta H sub f compared to the nitro analogue, while NF2 decreases it. C, N, 0, F Molecules, Stability, Heat of formation, Computational study.

Descriptors :   *HEAT OF FORMATION, *MOLECULES, *CARBON, *NITROGEN, *OXYGEN, *FLUORINE, DENSITY, ENERGY, PHASE, STABILITY, NITROSO COMPOUNDS, POTENTIAL ENERGY, HARTREE FOCK APPROXIMATION, COMPUTATIONS, GASES, DETONATIONS.

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

Distribution Statement : APPROVED FOR PUBLIC RELEASE