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Calculations of the Rate Constants for the Hydrogen Abstraction Reactions C 2 H 3 +CH 4 →C 2 H 4 +CH 3 and C 2 H 3 +C 2 H 6 →C 2 H 4 +C 2 H 5
Author(s) -
Liu Guixia,
Li Zesheng,
Xiao Jingfa,
Liu Jingyao,
Fu Qiang,
Huang Xuri,
Sun Chiachung,
Tang Auchin
Publication year - 2002
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20020715)3:7<625::aid-cphc625>3.0.co;2-a
Subject(s) - reaction rate constant , chemistry , hydrocarbon , methane , hydrogen atom abstraction , combustion , hydrogen , ab initio , ab initio quantum chemistry methods , reaction rate , computational chemistry , thermodynamics , analytical chemistry (journal) , organic chemistry , molecule , catalysis , kinetics , physics , quantum mechanics
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.