Ab initio study of the H+ClONO2 reaction
文献类型：期刊论文
| 作者 | Chen, XF; Zhang, X; Han, KL; Varandas, AJC |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2006-04-15 |
| 卷号 | 421期号:4-6页码:453-459 |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | the mechanism of the h + clono2 reaction is examined by performing qcisd calculations at geometries optimized at the mp2 level. each of the six reaction channels involves stereoisomeric transition states that have identical energy barriers. the lowest energy barrier is 24.2 kcal mol(-1) for the indirect metathetical pathway leading to oh + cis-ciono, being the corresponding rate constant calculated employing tst theory. the no2-elimination channel and the indirect metathetical pathway leading to oh + trans-clono should compete with each other as they have barriers of 24.8 and 25.1 kcal mol(-1). for cl-substitution, cl-abstraction, and n-attack, the barriers are 27.4, 35.1, and 41.3 kcal mol(-1). (c) 2005 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | polar stratospheric clouds ; chlorine nitrate ; microwave spectrum ; hydrogen-chloride ; water clusters ; nitric-acid ; clono2 ; ozone ; ice ; hcl |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000236789800028 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/93695]  |
| 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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal 2.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 | Chen, XF,Zhang, X,Han, KL,et al. Ab initio study of the H+ClONO2 reaction[J]. chemical physics letters,2006,421(4-6):453-459. |
| APA | Chen, XF,Zhang, X,Han, KL,&Varandas, AJC.(2006).Ab initio study of the H+ClONO2 reaction.chemical physics letters,421(4-6),453-459. |
| MLA | Chen, XF,et al."Ab initio study of the H+ClONO2 reaction".chemical physics letters 421.4-6(2006):453-459. |
入库方式： OAI收割
来源：大连化学物理研究所
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