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Chin. Phys. B, 2018, Vol. 27(2): 023401    DOI: 10.1088/1674-1056/27/2/023401
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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
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.

Keywords:  combustion reaction      reaction mechanism      rate constant      saddle point  
Received:  04 August 2017      Revised:  03 November 2017      Published:  05 February 2018
PACS:  34.10.+x (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))  
  31.15.xv (Molecular dynamics and other numerical methods)  
  34.50.Lf (Chemical reactions)  
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
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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