Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH 3O with NO 2

Abstract

The mechanism for reaction of CH 3O with NO 2 is investigated at DFT (B3LYP), MP2 and QCISD levels with 6-311++G(d,p) basis set. The geometries and vibrational frequencies of stationary points on potential energy surface are obtained. There are six possible reaction paths that involve 8 conformers, 13 transition structures and 4 possible products for the title reaction. The recombination channel for the product CH 3ONO 2 is dominant. At the adopted levels of theory, the disproportionation channel, which is thought to be possible by simple intermolecular H-atom abstraction conjectured experimentally, has not been found.