Ab initio chemical kinetics for the HCCO + OH reaction

Tam V.T. Mai, P. Raghunath, Xuan T. Le, Lam K. Huynh*, Pham Cam Nam, Ming-Chang Lin


研究成果: Article同行評審

7 引文 斯高帕斯(Scopus)


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.

頁(從 - 到)175-181
期刊Chemical Physics Letters
出版狀態Published - 30 1月 2014


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