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
Distribution Statement : APPROVED FOR PUBLIC RELEASE