Density Functional Theory and MP2 Calculations of the Transition States and Reaction Paths on Coupling Reaction of Methane through Plasma

被引：0

作者：

杨恩翠

赵小军

田鹏

郝金库

机构：

[1] College of Chemistry & Life Science

[2] Tianjin Normal University

[3] Tianjin 300074

[4] Chin

来源：

ChineseJournalofChemistry | 2004年 / 05期

关键词：

density functional theory; MP2; transition state; reaction path; methane; plasma;

D O I：

暂无

中图分类号：

O621.25 [];

学科分类号：

070303 ; 081704 ;

摘要：

The two possible reaction paths of producing ethane on coupling reaction of methane through plasma were theoretically investigated by B3LYP and MP2 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 dis-cussed.

引用

页码：430 / 433 +406

页数：5

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