The dynamics of the C(1D) + H2 reaction: a comparison of crossed molecular beam experiments with quantum mechanical and quasiclassical trajectory calculations on the first two singlet (11A' and 11A'') potential energy surfaces
Résumé
The contribution of the first excited 11A″ state potential energy surface (PES) to the reactivity of the C(1D)+H2 system has been examined by comparing the simulations obtained with the theoretical state-to-state differential cross sections (DCSs) with experimental data from cross molecular beam experiments. The calculations were carried out using the quantum scattering and quasiclassical trajectory calculations on the ground and first excited PESs, and the DCSs were convoluted with the various apparatus functions in order to simulate the experimental laboratory angular distributions and time-of-flight distributions. It was expected that the participation of the excited PES could solve the relatively minor discrepancies resulting from the comparison between the experimental data and the simulations using the DCSs obtained on the ground state PES. Nevertheless, the addition of the contribution of the excited 11A″ PES worsens the agreement with the experimental results.