Reaction mechanism between ClONO2 and Cl (P-2(3/2))

	Reaction mechanism between ClONO2 and Cl (P-2(3/2))
	Sun, RA ; Tao, ZL ; Sun, YB ; Jin, F ; Han, KL
刊名	chemical journal of chinese universities-chinese
	2002-10-01
卷号	23 期号:10 页码:1903-1906
关键词	ClONO2 density functional theory reaction mechanism transition state
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000178758400018
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139160]
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,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.