Theoretical prediction of thermochemistry and kinetics of flurocarbons
- National Institute of Standards and Technology, Gaithersburg, MD (United States); and others
An ab-initio quantum chemistry procedure has been applied to developing a database for thermochemistry and kinetics of C/H/F/O species. This information has been used to construct a chemical kinetic mechanism for the predication of fluorocarbon combustion. Bond-additivity corrected (BAC) Mollet-Plesset many-body perturbation theory (MP4) calculations have been performed to obtain a large body of thermochemical data (over 110 species) on both closed-and-open shell fluorocarbon species. The method relies on the use of ab-initio molecular orbital theory and an energy correction procedure (BAC) applied to each type of chemical bond in the molecule. In addition, data on transition state structures for reactions have also been generated and rate constants based on RRKM analysis have been derived. Comparisons between theory and experiment will be shown for both the thermochemical and kinetic information as well as a discussion of the power and limitations of this procedure in light of other available methods.
- OSTI ID:
- 214649
- Report Number(s):
- CONF-950801--
- Country of Publication:
- United States
- Language:
- English
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