Calculated Heats of Formation of Some Predicted Stable C, N, O, F Molecules.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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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.
- Atomic and Molecular Physics and Spectroscopy
- Quantum Theory and Relativity
- Physical Chemistry