| Density Functional Theory and MP2 Calculations of the Transition States and Reaction Paths on Coupling Reaction of Methane through Plasma |
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| 作者姓名： | 杨恩翠 赵小军 田鹏 郝金库 |
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| 作者单位： | CollegeofChemistry＆LifeScience,TianjinNormalUniversity,Tianjin300074,China |
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| 基金项目： | Project supported by the Natural Science Foundation of Tianjin Education Commission (No. 20020902) and the Youth Fund Project of Tianjin Nor-mal University (No. 52LE31). |
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| 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 discussed.
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| 关 键 词： | 密度泛函 MP2 过渡态 反应路线 耦合反应 甲烷 乙烷 等离子体 |
Density Functional Theory and MP2 Calculations of the Transition States and Reaction Paths on Coupling Reaction of Methane through Plasma |
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| YANG,En-CuiZHAO,Xiao-Jun TIAN,Peng HAO,Jin-Ku.Density Functional Theory and MP2 Calculations of the Transition States and Reaction Paths on Coupling Reaction of Methane through Plasma[J].Chinese Journal of Chemistry,2004,22(5):430-433. |
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| Authors: | YANG En-CuiZHAO Xiao-Jun TIAN Peng HAO Jin-Ku |
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| Institution: | YANG,En-CuiZHAO,Xiao-Jun TIAN,Peng HAO,Jin-Ku* |
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| Abstract: | 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. |
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| Keywords: | density functional theory MP2 transition state reaction path methane plasma |
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