Density functional theory and MP2 calculations of the transition states and reaction paths on coupling reaction of methane through plasma | Zendy

Yang EnCui | Zendy; Zhao XiaoJun | Zendy; Tian Peng | Zendy; Hao JinKu | Zendy

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Density functional theory and MP2 calculations of the transition states and reaction paths on coupling reaction of methane through plasma

Author(s) -

Yang EnCui,

Zhao XiaoJun,

Tian Peng,

Hao JinKu

Publication year - 2004

Publication title -

chinese journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.28

H-Index - 41

eISSN - 1614-7065

pISSN - 1001-604X

DOI - 10.1002/cjoc.20040220507

Subject(s) - chemistry , methane , coupling (piping) , plasma , transition state , density functional theory , oxidative coupling of methane , coupling reaction , computational chemistry , reaction conditions , organic chemistry , quantum mechanics , catalysis , mechanical engineering , physics , engineering

The two possible reaction paths of producing ethane on coupling reaction of methane through plasma were theoretically investigated by B3LYP and MPF2 methods with 6‐311G* respectively and further compared with the previous results calculated from B3LYP/6‐31G*. The new investigated results consistently confirmed the previous conclusion. And the influences of the calculation methods and basis sets on the calculated results were also discussed.

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