DFT investigation of the mechanism of CH2CO + O(3P) reaction

Abstract

A detailed theoretical survey of the potential energy surface (PES) for the CH2CO + O(3P) reaction is carried out at the QCISD(T)/6-311+G(3df,2p)//B3LYP/ 6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/6-311+G(d,p) level. More accurate energy information is provided by single-point calculations at the QCISD(T)/6-311+G(3df,2p) level. Relationships of the reactants, transition states, intermediates, and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The results suggest that Pl(CH 2+CO2) is the most important product. This study presents highlights of the mechanism of the title reaction. © 2005 Wiley Periodicals, Inc.