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

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

4 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	625-629
页数	5
期刊	ChemPhysChem
卷	3
期	7
DOI	https://doi.org/10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A
出版状态	已出版 - 2 7月 2002
已对外发布	是

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

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

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",

author = "Liu, \{Gui Xia\} and Li, \{Ze Sheng\} and Xiao, \{Jing Fa\} and Liu, \{Jing Yao\} and Qiang Fu and Huang, \{Xu Ri\} and Sun, \{Chia Chung\} and Tang, \{Au Chin\}",

year = "2002",

month = jul,

day = "2",

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

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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

UR - https://www.scopus.com/pages/publications/0037008134

U2 - 10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A

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

M3 - Article

C2 - 12503165

AN - SCOPUS:0037008134

SN - 1439-4235

VL - 3

SP - 625

EP - 629

JO - ChemPhysChem

JF - ChemPhysChem

IS - 7

ER -

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

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