Ab initio study of the H+ClONO2 reaction

	Ab initio study of the H+ClONO2 reaction
	Chen, XF ; Zhang, X ; Han, KL ; Varandas, AJC
刊名	chemical physics letters
	2006-04-15
卷号	421 期号:4-6 页码:453-459
通讯作者	韩克利
产权排序	1;1
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
内容类型	期刊论文
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.