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Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4
Sun, RA; Jin, F; Sun, YB; Tao, ZL; Han, KL
关键词Density Functional Theory Reaction Mechanism Nh2((x)Over-tilde(2)b(1)) Ch4
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2002-12-01
23期:12页:2344-2347
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]NH2((X)OVER-TILDE(2)B(1)) RADICALS ; UNSATURATED-HYDROCARBONS ; GAS-PHASE
英文摘要The mechanisms of the reaction NH2+CH4 --> NH3+CH3, NH2+CH4 --> CH3NH2+H have been studied at B3LYP/6-311G* level of density functional theory. The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate (IRC). Furthermore, we obtained the energy barriers of two reactions with QCISD(T)/6-311G* and are corrected by zero-point energy. The information along the two reaction paths was gained. It is found that the reaction NH2+CH4 --> NH3+CH3 is main reaction pathway.
语种英语
WOS记录号WOS:000179776400034
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139236
专题中国科学院大连化学物理研究所
作者单位1.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
2.Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Sun, RA,Jin, F,Sun, YB,et al. Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2002,23(12):2344-2347.
APA Sun, RA,Jin, F,Sun, YB,Tao, ZL,&Han, KL.(2002).Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,23(12),2344-2347.
MLA Sun, RA,et al."Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 23.12(2002):2344-2347.
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