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|Author(s):||F Louis; Thomas C. Allison; Carlos A. Gonzalez; J P. Sawerysyn;|
|Title:||Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry|
|Published:||May 01, 2001|
|Abstract:||Theoretical calculations were carried out on the H-atom abstraction reaction from methane by XO (X = F, Cl or Br) radicals attack. Geometry optimizations and vibrational frequency calculations were performed using three methods: Moller-Plesset second-order perturbation theory (MP2), quadratic configuration interaction in the space of single and double excitations (QCISD), and the hybrid three-parameter exchange functional with Becke's non local exchange and Lee-Yang-Parr correlation functional (B3LYP). Single-point energy calculations were performed using several high quality basis sets. Canonical transition-state theory was used to perdict the rate constants as a function of temperature (700 - 2500K), and three-parameter Arrhenius expressions were obtained by fitting to the computed rate constants. The possible impact of the title reactions in combustion chemistry is also discussed.|
|Citation:||Journal of Physical Chemistry A|
|Pages:||pp. 4284 - 4289|
|Keywords:||ab Initio,Arrhenius,Kinetics,rate constant|
|Research Areas:||Chemistry, Thermophysics|