| CH_3NHNH_2+OH体系的反应机理研究 |
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| 引用本文： | 丁娜娜.CH_3NHNH_2+OH体系的反应机理研究[J].煤炭技术,2013,32(4):183-185. |
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| 作者姓名： | 丁娜娜 |
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| 作者单位： | 北京理工大学,北京,100081 |
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| 摘 要： | 采用UMP2/6-311++G(d,p)方法对CH3NHNH2与OH反应体系中的各稳定点的结构信息进行了计算,并在同种方法下计算了IRC,利用UCCSD(T)/6-311++g(3df,2p)方法计算了单点能。
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| 关 键 词： | 量子化学计算 自由基 反应机理 |
Theoretical Investigation on Reaction Mechanism for CH3NHNH2+OH |
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| DING Na-na.Theoretical Investigation on Reaction Mechanism for CH3NHNH2+OH[J].Coal Technology,2013,32(4):183-185. |
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| Authors: | DING Na-na |
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| Affiliation: | DING Na-na(Beijing Institute of Technology,Beijing 100081,China) |
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| Abstract: | The OH +CH3NHNH2 reaction mechanism is studied based on ab initio quantum chemistry methods as follows: the geometries of all stationary points are predicted at the UMP2/ 6-311++G(d,p) level;the minimum energy paths are computed at the same level;further,the energies of single points are refined by UCCSD(T)/6-311++g(3df,2p) method. |
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| Keywords: | quantum chemistry calculation radical reaction mechanism |
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