Abstract: DFT-B3LYP was used to calculate the geometries of intermediates,trans ition states reactants products for 1CH2＋N2O reaction using the 6-31G(d,p) b asis set. Single point energies were calculated on the QCISD(T)/6-311G(d,p) lev el. The potential energy surfaces on the title reaction were characterized. The final product channels including N2＋H2CO and NO＋HCN＋H were found. The product channel of NO＋HCN＋H is more competitive than that of N2＋H2CO. The products N 2, H2CO, NO, and HCN should be observed in the experiment. We think that the tit le reaction proceeds by an addition-elimination mechanism at room temperature. At higher temperature, directive abstraction channel with N2＋H2CO products beco mes a possible pathway. The present work assists the experimental worker to dete rmine reaction products.

Key words: Methylene, Nitrous oxide, Density function theory, Ab initio, Potential energy surface