The effect of the symmetric and asymmetric stretching vibrations of CH4 in the O(3P) + CH4 => OH + CH3 reaction

JULIANA PALMA; DAVID C. CLARY

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2000 vol. 2 p. 4105 - 4114

1463-9076

We present a four-dimensional quantum scattering model to treat reactions of the type CH4]X]CH The most important feature of the model is that it allows the e?ect of the symmetric and 3]XH.asymmetric stretching vibrations of CH on reactivity to be studied. We used the model to study the 4 CH reaction. We found that the symmetric stretch vibration is more efficient in 4]O(3P)]CH3]OHpromoting reaction than the asymmetric stretch. We also found that exciting any of these stretching modesproduces an inverted population in the umbrella vibration of product CH while, for the reactants in the 3 ground state, the population is non-inverted.