Calculations of the rate constants for the hydrogen abstraction reactions C2H3 + CH4 → C2H4 + CH3 and C2H3 + C2H6 → C2H4 + C2H5

Gui Xia Liu; Ze Sheng Li; Jing Fa Xiao; Jing Yao Liu; Qiang Fu; Xu Ri Huang; Chia Chung Sun; Au Chin Tang

doi:10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A

Calculations of the rate constants for the hydrogen abstraction reactions C₂H₃ + CH₄ → C₂H₄ + CH₃ and C₂H₃ + C₂H₆ → C₂H₄ + C₂H₅

Gui Xia Liu^*, Ze Sheng Li, Jing Fa Xiao, Jing Yao Liu, Qiang Fu, Xu Ri Huang, Chia Chung Sun, Au Chin Tang

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

A key intermediate in hydrocarbon combustion, the vinyl radical, and its reactions with methane and ethane were studied by means of ab initio calculations. Values obtained for potential barriers, rate constants, and activation energies may prove useful for comparison with future laboratory measurements.

Original language	English
Pages (from-to)	625-629
Number of pages	5
Journal	ChemPhysChem
Volume	3
Issue number	7
DOIs	https://doi.org/10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A
Publication status	Published - 2 Jul 2002
Externally published	Yes

Keywords

Ab initio calculations
Abstraction reaction
Kinetics
Potential-energy surface
Variational transition state theory

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10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A

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abstract = "A key intermediate in hydrocarbon combustion, the vinyl radical, and its reactions with methane and ethane were studied by means of ab initio calculations. Values obtained for potential barriers, rate constants, and activation energies may prove useful for comparison with future laboratory measurements.",

keywords = "Ab initio calculations, Abstraction reaction, Kinetics, Potential-energy surface, Variational transition state theory",

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T1 - Calculations of the rate constants for the hydrogen abstraction reactions C2H3 + CH4 → C2H4 + CH3 and C2H3 + C2H6 → C2H4 + C2H5

AU - Liu, Gui Xia

AU - Li, Ze Sheng

AU - Xiao, Jing Fa

AU - Liu, Jing Yao

AU - Fu, Qiang

AU - Huang, Xu Ri

AU - Sun, Chia Chung

AU - Tang, Au Chin

PY - 2002/7/2

Y1 - 2002/7/2

N2 - A key intermediate in hydrocarbon combustion, the vinyl radical, and its reactions with methane and ethane were studied by means of ab initio calculations. Values obtained for potential barriers, rate constants, and activation energies may prove useful for comparison with future laboratory measurements.

AB - A key intermediate in hydrocarbon combustion, the vinyl radical, and its reactions with methane and ethane were studied by means of ab initio calculations. Values obtained for potential barriers, rate constants, and activation energies may prove useful for comparison with future laboratory measurements.

KW - Ab initio calculations

KW - Abstraction reaction

KW - Kinetics

KW - Potential-energy surface

KW - Variational transition state theory

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DO - 10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A

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JF - ChemPhysChem

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ER -

Calculations of the rate constants for the hydrogen abstraction reactions C₂H₃ + CH₄ → C₂H₄ + CH₃ and C₂H₃ + C₂H₆ → C₂H₄ + C₂H₅

Abstract

Keywords

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