Quasiclassical trajectory study of the C + NO reaction on a new potential energy surface

Abstract

A new many-body expansion (MBE) fit of the A″ surface associated with the reaction of atomic carbon and NO is presented. Trajectory calculations, based on this surface, of the rate coefficients for the reactions C(3P) + NO(X2Π) k1 CN(X2∑+) + O(3P) and C(P) + NO(X2Π k2 CO(X1∑+) + N(2D) are compared to experimental results over a range of temperatures from room temperature to combustion temperatures (200–4500 K). Quasiclassical trajectory (QCT) calculations based both on the MBE surface presented here and two LEPS surfaces previously presented by Halvick et al. [Chem. Phys. 131 (1989) 375] are employed to mimic the crossed molecular beam (CMB) experiments. Comparisons between CMB results and the trajectory calculations indicate that the reaction proceeds via a long-lived complex, although RRKM calculations produce lifetimes about an order of magnitude shorter than the trajectory calculations.