A quasiclassical trajectory study of the H+HCN→H₂+CN reaction dynamics

We present a quasiclassical trajectory study of the title reaction using a potential energy surface that is derived from ab initio calculations, and which has previously been shown to yield accurate dynamical results for the H₂+CN reaction. Results presented include integral and differential cross sections, and product vibrational and rotational distributions for ground and vibrational excited HCN. Vector correlations are also discussed. Detailed comparisons with all available experiments are presented, and most of the theoretical results are in excellent agreement with experiment.