Computational Determination of Heats of Formation of Energetic Compounds.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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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
- Organic Chemistry
- Inorganic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy