AN AB-INITIO STUDY OF THE REACTION BETWEEN CH2 ((X)OVER-TILDE B-3(1))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 m ethods. 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 formatio n were calculated using the Gaussian-2 (G2) formalism. The reaction pa thway leading to the formation of HCNO + H was found to be the most li kely 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 chan nels do not appear to play major roles in this reaction. (C) 1998 Else vier Science B.V.