The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface

Using a recent ab initio based potential energy surface, PES-2009, quasi-classical trajectory calculations were performed to analyse the effects of the C–H stretch excitation on the reactivity and dynamics of the H + CHD3 abstraction reaction at a collision energy of 1.53 eV. Firstly, we found that the C–H stretch mode excitation has little influence on the product rotational distributions and on the scattering distribution for both channels. However, it has significant influence on the product energy distribution for the CHD2 + HD channel, indicating that the reaction shows mode selectivity, reproducing the experimental evidence. Finally, excitation of the C–H stretch by one quantum increases the reactivity of the vibrational ground-state for both channels reproducing the experimental evidence, although for the H-abstraction channel we report an enhancement of reactivity somewhat lower than other theoretical results.