The reaction mechanism between ClONO2 and H
文献类型：期刊论文
| 作者 | Sun, RA; Tao, ZL; Sun, YB; Jin, F; Han, KL |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2002-11-01 |
| 卷号 | 23期号:11页码:2129-2132 |
| 关键词 | ClONO2 density functional theory reaction mechanism transition state |
| 英文摘要 | the reaction mechanisms of reactions clono2+ h-->hono2+cl (a), clono2+h-->oh +clono (cis) (b) and clono2+h-->oh+clono (trans) (c) have.been studied with gaussian 98 program and b3lyp/6- 31g* method. the transition states of various possible reaction pathways were obtained and were verified by internal reaction coordinate (irc) analysis. the results show that the activation energy of the three reactions are almost the same and are 19.5, 20.0 and 23.2 kj . mol(-1) respectively. in the dynamic way, considering the activation energy, we conclude that the three reactions can occur simultaneously. reaction (a) gives so more energy than reaction (b) and (c) that it is more likely to occur. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000179416200029 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139105]  |
| 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 Dyanm, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, RA,Tao, ZL,Sun, YB,et al. The reaction mechanism between ClONO2 and H[J]. chemical journal of chinese universities-chinese,2002,23(11):2129-2132. |
| APA | Sun, RA,Tao, ZL,Sun, YB,Jin, F,&Han, KL.(2002).The reaction mechanism between ClONO2 and H.chemical journal of chinese universities-chinese,23(11),2129-2132. |
| MLA | Sun, RA,et al."The reaction mechanism between ClONO2 and H".chemical journal of chinese universities-chinese 23.11(2002):2129-2132. |
入库方式： OAI收割
来源：大连化学物理研究所
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