ab initio molecular orbital and density functional analysis of acetylene+O2 reactions with CHEMKIN evaluation
Document Type
Article
Publication Date
1-1-2000
Abstract
Elementary reaction pathways for oxidation of acetylene by addition reaction of O2 on the triplet surface are analyzed. ab initio Molecular orbital and density functional calculations are employed to estimate the thermodynamic properties of the reactants, transition states and products in the system. Acetylene oxidation reaction over the triplet surface is initiated by the addition of O2 to a carbon atom, forming a triplet peroxy-ethylene biradical.
Identifier
0034299760 (Scopus)
Publication Title
International Journal of Chemical Kinetics
External Full Text Location
https://doi.org/10.1002/1097-4601(2000)32:10<623::AID-KIN4>3.0.CO;2-8
ISSN
05388066
First Page
623
Last Page
641
Issue
10
Volume
32
Recommended Citation
Sheng, Chad and Bozzelli, Joseph W., "ab initio molecular orbital and density functional analysis of acetylene+O2 reactions with CHEMKIN evaluation" (2000). Faculty Publications. 15665.
https://digitalcommons.njit.edu/fac_pubs/15665
