Product angular distribution for the H + CD4 --> HD + CD3 reaction.
Using an analytical potential energy surface previously developed by our group, namely PES-2002, we analyzed the gas-phase reaction between a hydrogen atom and perdeuterated methane. We studied the effect of quasiclassical trajectory (QCT) and reduced dimensionality quantum-scattering (QM) calculations, with their respective limitations, on CD3 product angular distributions in the collision energy range 16.1-46.1 kcal x mol(-1). It was found that at low collision energy, 16.1 kcal x mol(-1), both the QCT and QM calculations yielded forward scattered CD3 products, i.e., a rebound mechanism. However, at high energies only the QM calculations on the PES-2002 surface reproduced the angular scattering found experimentally.
Rangel
C
C
Departamento de Química Física, Universidad de Extremadura, 06071 Badajoz, Spain.
Sansón
J
J
Corchado
J C
JC
Espinosa-Garcia
J
J
Nyman
G
G