Ab initio chemical kinetics for the HCCO + OH reaction

The mechanism for the reaction of HCCO and OH has been investigated at different high-levels of theory. The reaction was found to occur on singlet and triplet potential energy surfaces with multiple accessible paths. Rate constants predicted by variational RRKM/ME calculations show that the reaction on both surfaces occurs primarily by barrierless OH attack at both C atoms producing excited intermediates which fragment to produce predominantly CO and 1,3HCOH with kS = 3.12 × 10−8 T−0.59exp[−73.0/T] and kT = 6.29 × 10−11 T0.13exp[108/T] cm3 molecule−1 s−1 at T = 300–2000 K, independent of pressure at P < 76 000 Torr.