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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)175-181
Number of pages7
JournalChemical Physics Letters
Volume592
DOIs
StatePublished - 30 Jan 2014

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