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题名: Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure
作者: Xiang, Tian-cheng1, 2;  Wang, Huan1;  Liu, Kun-hui1;  Zhao, Hong-mei1;  Wu, Wei-qiang1;  Su, Hong-mei1
关键词: TR-FTIR ;  G3MP2 ;  Radical reaction ;  C2HCl2
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-12-27
DOI: 10.1088/1674-0068/22/06/673-680
卷: 22, 期:6, 页:673-680
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The product channels and mechanisms of the C2HCl2+O-2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2//B3LYP/6-311G(d,p) level of electronic structure calculations. Vibrationally excited products of HCl, CO, and CO2 are observed in the IR emission spectra and the product vibrational state distribution are determined which shows that HCl and CO are vibrationally excited with the nascent average vibrational energy estimated to be 59.8 and 51.8 kJ/mol respectively. In combination with the G3MP2//B3LYP/6-311G(d,p) calculations, the reaction mechanisms have been characterized and the energetically favorable reaction pathways have been suggested.
关键词[WOS]: EMISSION-SPECTROSCOPY ;  O(P-3) ATOMS ;  KINETIC DATA ;  TRICHLOROETHYLENE ;  ETHYLENES ;  CHCL=CCL2 ;  DENSITY ;  STATE
语种: 英语
WOS记录号: WOS:000273466600020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141392
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Xuchang Univ, Coll Chem & Chem Engn, Xuchang 461000, Peoples R China

Recommended Citation:
Xiang, Tian-cheng,Wang, Huan,Liu, Kun-hui,et al. Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2009,22(6):673-680.
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