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题名: The reaction mechanism between ClONO2 and H
作者: Sun, RA;  Tao, ZL;  Sun, YB;  Jin, F;  Han, KL
关键词: ClONO2 ;  density functional theory ;  reaction mechanism ;  transition state
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2002-11-01
卷: 23, 期:11, 页:2129-2132
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
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.
语种: 英语
WOS记录号: WOS:000179416200029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139105
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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