| 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 |
| Volume: |
105 |
| Issue: |
No. 17 |
| Pages: |
pp. 4284 - 4289 |
| Keywords: |
ab Initio;Arrhenius;Kinetics;rate constant |
| Research Areas: |
Thermophysics, Chemistry |
