BEBO Calculations. II. Arrhenius Parameters and Kinetic Isotope Effects for the Reactions of CH3 and CF3 Radicals with NH3

Abstract

The three-atom BEBO model has been used to calculate Arrhenius parameters, tunneling corrections and kinetic isotope effects for the reactions of CH3 and CF3 radicals with NH3. The theoretical values are compared with the corresponding experimental results, and the polarity of the substrate, the effect of variation of the Pauling constant, the role of tunneling, and the rates of the reverse reactions are examined.