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Reaction mechanism between ClONO2 and Cl (P-2(3/2))
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
2002-10-01
23期:10页:1903-1906
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]CHLORINE NITRATE
英文摘要The reaction mechanism of reaction ClONO2 + Cl ((2)p(3/2)) -->Cl-2 + NO3 (a) and the reaction ClONO2 + Cl(P-2(3/2))-->ClO + ClONO (cis) (b) and the reaction ClONO2 +Cl(P-2(3/2))-->ClOCI+NO2 has been studied with Gaussian 98, B3LYP/6-31G(*) method. The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of reactions (a), (b) and (c) are 4. 5, 57. 6 and 37. 3 kj . mol(-1), respectively. In comparison with the reactions (b) and (c), reaction (a) is the main reaction because of this activation energy.
语种英语
WOS记录号WOS:000178758400018
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139160
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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GB/T 7714
Sun, RA,Tao, ZL,Sun, YB,et al. Reaction mechanism between ClONO2 and Cl (P-2(3/2))[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2002,23(10):1903-1906.
APA Sun, RA,Tao, ZL,Sun, YB,Jin, F,&Han, KL.(2002).Reaction mechanism between ClONO2 and Cl (P-2(3/2)).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,23(10),1903-1906.
MLA Sun, RA,et al."Reaction mechanism between ClONO2 and Cl (P-2(3/2))".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 23.10(2002):1903-1906.
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