THEORETICAL-STUDY OF REACTION OF TRIFLUOROMETHYL RADICAL WITH HYDROXYL AND HYDROGEN RADICALS

Ab initio molecular orbital theory and density functional theory calcu lations have been carried out on the reactions of the trifluoromethyl radical with the hydroxyl and the hydrogen radicals. These reactions a re key reactions that underlie a new fire extinguishing mechanism of n on-bromine-containing halon replacements. The activation energies calc ulated by the MP2 and QCISD methods are in good agreement with the exp erimental values. The B3LYP, as well as MP2 and QCISD, give good resul ts for the calculations of the heats of reactions. The GAUSSIAN-1 and GAUSIAN-2 theory calculations present the most acxcurate results on bo th the activation energies and the heats of reactions. The effects of the scaling factors on the activation energies and the heats of reacti ons are also evaluated. (C) 1998 John Wiley & Sons, Inc.