Open AccessThe multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism
Author(s) -
Marcus A. Bartlett,
Tao Liang,
Liang Pu,
Henry F. Schaefer,
Wesley D. Allen
Publication year - 2018
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5017305
Subject(s) - transition state , density functional theory , transition state theory , chemistry , ab initio , coupled cluster , potential energy surface , electron transfer , reaction mechanism , computational chemistry , thermodynamics , physics , molecule , quantum mechanics , kinetics , reaction rate constant , catalysis , biochemistry , organic chemistry
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