Theoretical studies on mechanism of NH2,((X)over-tilde(2)B(1)) and CH4
文献类型：期刊论文
| 作者 | Sun, RA; Jin, F; Sun, YB; Tao, ZL; Han, KL |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2002-12-01 |
| 卷号 | 23期号:12页码:2344-2347 |
| 关键词 | density functional theory reaction mechanism NH2((X)over-tilde(2)B(1)) CH4 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000179776400034 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139236]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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