A quasi-classical trajectory study of the product energy partition and rovibrational distribution for the HÂ +Â 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.