Quasi-classical trajectory simulations of C+NO crossed molecular beam experiments Original Research Article

An analytic fit of the 2A′ potential energy surface (PES) for the reaction between C(3P) and NO(X 2Π) has been obtained based on CASPT2 ab initio calculations. Using this surface and the 2A′′ PES for this reaction [Phys. Chem. Chem. Phys. 2 (2000) 613], we have performed quasi-classical trajectory (QCT) calculations to simulate the crossed molecular beam experiments of Naulin et al. [Chem. Phys. 153 (1991) 519]. There are some discrepancies between our QCT results and the experiments concerning the distribution of energy among the different degrees of freedom regarding the O+CN products, which is discussed. For the first time, we also present results for the N+CO products.