An ab initio study of the reaction between CH2 ((X)over-tilde 3B1) and NO.: Determination of selected reaction pathways and calculation of barrier heights

Selected product channels of the reaction between (X) over tilde(3)B(1) CH2 (=(CH2)-C-3) and NO were studied by ab initio quantum chemical methods. Minima and saddle points on the potential energy surface were optimized at the HF/6-31G(d), MP2(FU)/6-31G(d) and B3LYP/6-311G(d, p) levels of theory. Potential barrier heights and enthalpies of formation were calculated using the Gaussian-2 (G2) formalism. The reaction pathway leading to the formation of HCNO + H was found to be the most likely product channel, in agreement with recent experimental data of J. Grubdorf, F. Temps and H.Gg. Wagner (Ber. Bunsenges. Phys. Chem. 101 (1997) 134), followed by the formation of HCN + OH. Other product channels do not appear to play major roles in this reaction. (C) 1998 Elsevier Science B.V.