화학공학소재연구정보센터
Chemical Physics Letters, Vol.422, No.4-6, 581-585, 2006
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. 2006 Elsevier B.V. All rights reserved.