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

doi:10.1016/j.cplett.2013.11.060

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

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摘要

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 k_S = 3.12 × 10^-8 T ^-0.59exp[-73.0/T] and k_T = 6.29 × 10^-11 T^0.13exp[108/T] cm³ molecule^-1 s^-1 at T = 300-2000 K, independent of pressure at P < 76 000 Torr.

原文	English
頁（從 - 到）	175-181
頁數	7
期刊	Chemical Physics Letters
卷	592
DOIs	https://doi.org/10.1016/j.cplett.2013.11.060
出版狀態	Published - 30 1月 2014

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title = "Ab initio chemical kinetics for the HCCO + OH reaction",

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.",

author = "Mai, {Tam V.T.} and P. Raghunath and Le, {Xuan T.} and Huynh, {Lam K.} and Nam, {Pham Cam} and Ming-Chang Lin",

year = "2014",

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day = "30",

doi = "10.1016/j.cplett.2013.11.060",

language = "English",

volume = "592",

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TY - JOUR

T1 - Ab initio chemical kinetics for the HCCO + OH reaction

AU - Mai, Tam V.T.

AU - Raghunath, P.

AU - Le, Xuan T.

AU - Huynh, Lam K.

AU - Nam, Pham Cam

AU - Lin, Ming-Chang

PY - 2014/1/30

Y1 - 2014/1/30

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84891810704&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2013.11.060

DO - 10.1016/j.cplett.2013.11.060

M3 - Article

AN - SCOPUS:84891810704

SN - 0009-2614

VL - 592

SP - 175

EP - 181

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Ab initio chemical kinetics for the HCCO + OH reaction

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