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Theoretical study on the mechanism of the reaction between CN and O-2
Qu, ZW; Zhu, H; Li, ZS; Zhang, XK; Zhang, QY
2002-02-19
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume353Issue:3-4Pages:304-309
AbstractThe radical-radical reaction between CN ((2)Sigma) and O-2 ((3)Sigma(g)) has been theoretically investigated at the UCCSD(T)/6-311+G(d)//UB3LYP/6-31+G(d) level. This reaction proceeds most likely through the doublet CNO= potential energy surface (PES) initiated by the carbon-to-oxygen attack leading to the linear NCOO ((2)A") radical, followed by the direct oxygen-oxygen single-bond cleavage leading to (A) OCN ((2)Sigma) + O (P-3), or by the sequential three-centered isomerizations and final dissociations leading to (B) CO ((1)Sigma) + NO ((2)Pi) and (C) CO2 ((1)Sigma(g)) + N (D-2). This study may be helpful for understanding the combustion chemistry of nitrogen-containing compounds. (C) 2002 Published by Elsevier Science B.V.
Indexed BySCI
Language英语
WOS IDWOS:000174012800017
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78524
Collection中国科学院化学研究所
Corresponding AuthorQu, ZW
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Li, ZS,et al. Theoretical study on the mechanism of the reaction between CN and O-2[J]. CHEMICAL PHYSICS LETTERS,2002,353(3-4):304-309.
APA Qu, ZW,Zhu, H,Li, ZS,Zhang, XK,&Zhang, QY.(2002).Theoretical study on the mechanism of the reaction between CN and O-2.CHEMICAL PHYSICS LETTERS,353(3-4),304-309.
MLA Qu, ZW,et al."Theoretical study on the mechanism of the reaction between CN and O-2".CHEMICAL PHYSICS LETTERS 353.3-4(2002):304-309.
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