A quasi-classical trajectory study of the product energy partition and rovibrational distribution for the H + CD4 reaction

We have performed a state-to-state dynamics study of the H + CD4 gas-phase abstraction reaction using quasi-classical trajectory calculations on a potential energy surface (PES-2002) previously developed by our group, for collision energies in the range 0.7–2.0 eV. Most of the available energy appears as product translational energy, with the HD product being vibrationally and rotationally cold, in agreement with experiment. The CD3 co-product appears with a noticeable internal energy, which has been neither experimentally nor theoretically reported. The results show the capacity of the PES-2002 surface to reproduce the experimental tendency.