BEBO calculations. Part 4.—Arrhenius parameters and kinetic isotope effects for the reactions of CH3 and CF3 radicals with H2 and D2

Abstract

The modified BEBO (bond energy—bond order) method, in which the Sato end-atom triplet repulsion term is replaced by a function fitted to the potential energy values of Hirschfelder and Linnett for the ³Σ state of H₂, and the original BEBO method, have been used to calculate Arrhenius parameters and kinetic isotope effects for the reactions of CH₃ and CF₃ radicals with H₂ and D₂. The theoretical results are compared with average values deduced from a critical appraisal of the available experimental data.