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Exploring the methane combustion reaction: A theoretical contribution |
Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师) |
School of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing 100083, China |
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Abstract This paper represents an attempt to extend the mechanisms of reactions and kinetics of a methane combustion reaction. Three saddle points (SPs) are identified in the reaction CH4+O(3P) → OH +CH3 using the complete active space selfconsistent field and the multireference configuration interaction methods with a proper active space. Our calculations give a fairly accurate description of the regions around the twin first-order SPs (3A' and 3A") along the direction of O(3P) attacking a near-collinear H-CH3. One second-order SP2nd (3E) between the above twin SPs is the result of the C3v symmetry Jahn-Teller coupling within the branching space. Further kinetic calculations are performed with the canonical unified statistical theory method with the temperature ranging from 298 K to 1000 K. The rate constants are also reported. The present work reveals the reaction mechanism of hydrogen-abstraction by the O(3P) from methane, and develops a better understanding for the role of SPs. In addition, a comparison of the reactions of O(3P) with methane through different channels allows a molecule-level discussion of the reactivity and mechanism of the title reaction.
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Received: 04 August 2017
Revised: 03 November 2017
Accepted manuscript online:
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PACS:
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34.10.+x
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(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
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31.15.xv
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(Molecular dynamics and other numerical methods)
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34.50.Lf
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(Chemical reactions)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51574016 and 51604018). |
Corresponding Authors:
Ya Peng, Zhong-An Jiang
E-mail: pengyaustb@sina.com;jza1963@263.net
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About author: 34.10.+x; 31.15.xv; 34.50.Lf |
Cite this article:
Ya Peng(彭亚), Zhong-An Jiang(蒋仲安), Ju-Shi Chen(陈举师) Exploring the methane combustion reaction: A theoretical contribution 2018 Chin. Phys. B 27 023401
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