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

被引：0

作者：

Liu, GX ^{[1
]}

Li, ZS ^{[1
]}

Xiao, JF ^{[1
]}

Liu, JY ^{[1
]}

Fu, Q ^{[1
]}

Huang, XR ^{[1
]}

Sun, CC ^{[1
]}

Tang, AC ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMPHYSCHEM | 2002年 / 3卷 / 07期

关键词：

ab initio calculations; abstraction reaction; kinetics; potential-energy surface; variational transition state theory;

D O I：

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

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：625 / +

页数：6

共 17 条

[1] HYDROCARBON RADICAL REACTIONS WITH O-2 - COMPARISON OF ALLYL, FORMYL, AND VINYL TO ETHYL [J].