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Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure
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
2009-12-27
DOI10.1088/1674-0068/22/06/673-680
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
关键词[WOS]EMISSION-SPECTROSCOPY ; O(P-3) ATOMS ; KINETIC DATA ; TRICHLOROETHYLENE ; ETHYLENES ; CHCL=CCL2 ; DENSITY ; STATE
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.
语种英语
WOS记录号WOS:000273466600020
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141392
专题中国科学院大连化学物理研究所
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
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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.
APA Xiang, Tian-cheng,Wang, Huan,Liu, Kun-hui,Zhao, Hong-mei,Wu, Wei-qiang,&Su, Hong-mei.(2009).Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure.CHINESE JOURNAL OF CHEMICAL PHYSICS,22(6),673-680.
MLA Xiang, Tian-cheng,et al."Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure".CHINESE JOURNAL OF CHEMICAL PHYSICS 22.6(2009):673-680.
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