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题名: Experimental and theoretical studies of the CCl+O-2 reaction
作者: Xiang, Tiancheng;  Liu, Kunhui;  Shi, Congyun;  Su, Hongmei;  Kong, Fanao
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2007-03-22
DOI: 10.1016/j.cplett.2007.01.086
卷: 437, 期:1-3, 页:8-13
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Elementary reaction of CCI radical with oxygen molecule has been investigated by time-resolved Fourier transform infrared emission spectroscopy. Product of CO was observed. The rate constant of this reaction is measured to be 2.6(0.4) x 10(-12) cm(3) molecule(-1) s(-1). It is found that the nascent product of CO is highly vibrationally excited with an average vibrational energy of 17-18 kcal mol(-1). DFT calculations at the B3LYP/6-311G(d) level reveal the reaction mechanism to be mainly a barrierless addition of 0, to CCI leading to a peroxide intermediate IMI (CICOO). The chain-like IMI breaks its O-O bond and Cl-C bond sequentially, forming the product of CO. (c) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: RATE CONSTANTS ;  CCL ;  SPECTROSCOPY ;  RADICALS ;  STATES
语种: 英语
WOS记录号: WOS:000245401200002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140439
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.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Xiang, Tiancheng,Liu, Kunhui,Shi, Congyun,et al. Experimental and theoretical studies of the CCl+O-2 reaction[J]. CHEMICAL PHYSICS LETTERS,2007,437(1-3):8-13.
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