Dynamics of the insertion reaction C(1D) + H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations

Abstract

In this paper we report a combined experimental and theoretical study on the dynamics of the prototype insertion reaction C(¹D) + H₂. Product angular and velocity distributions have been obtained in crossed beam experiments at two collision energies of 7.8 and 16.0 kJ mol⁻¹. Quasiclassical trajectory (QCT) and quantum mechanical (QM) scattering calculations have been carried out on a recent accurate ab initio potential energy surface at the energies of the experiments. The molecular beam results have been simulated using the theoretical calculations. Reasonably good agreement between experiment and theory is found.