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Theoretical Mechanism Study on the Reaction of FOO Radical with NO
Joint Authors
Ou-Yang, Shun-li
Wu, Nan-nan
Liu, JingYao
Han, XiangGang
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-01-17
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
The mechanism for the reaction of radical FOO with NO was investigated theoretically.
The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level.
The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted.
The calculated results show that starting from the energy-rich intermediate F O O N O t p (IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results.
The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction.
American Psychological Association (APA)
Ou-Yang, Shun-li& Wu, Nan-nan& Liu, JingYao& Han, XiangGang. 2016. Theoretical Mechanism Study on the Reaction of FOO Radical with NO. Journal of Chemistry،Vol. 2016, no. 2016, pp.1-6.
https://search.emarefa.net/detail/BIM-1107701
Modern Language Association (MLA)
Ou-Yang, Shun-li…[et al.]. Theoretical Mechanism Study on the Reaction of FOO Radical with NO. Journal of Chemistry No. 2016 (2016), pp.1-6.
https://search.emarefa.net/detail/BIM-1107701
American Medical Association (AMA)
Ou-Yang, Shun-li& Wu, Nan-nan& Liu, JingYao& Han, XiangGang. Theoretical Mechanism Study on the Reaction of FOO Radical with NO. Journal of Chemistry. 2016. Vol. 2016, no. 2016, pp.1-6.
https://search.emarefa.net/detail/BIM-1107701
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1107701