BEBO Calculations. I. Activation Energies and Kinetic Isotope Effects for the Reactions of CH3 and CF3 Radicals with HCl and H2S

Abstract

The BEBO method has been used to calculate activation energies, tunneling corrections, and kinetic isotope effects for the reactions of CH3 and CF3 radicals with HCl and H2S on the basis of a three-atom model for the activated complex. For comparison with previous work, calculations were also made for the reactions of CH3 and CF3 with H2 and SiH4. The theoretical values are compared with the corresponding experimental results, and the role of tunneling, the variation of input data, and the effect of the polarity of the substrate are discussed.