DICP OpenIR
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
KeywordTr-ftir G3mp2 Radical Reaction C2hcl2
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2009-12-27
DOI10.1088/1674-0068/22/06/673-680
Volume22Issue:6Pages:673-680
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordEMISSION-SPECTROSCOPY ; O(P-3) ATOMS ; KINETIC DATA ; TRICHLOROETHYLENE ; ETHYLENES ; CHCL=CCL2 ; DENSITY ; STATE
AbstractThe 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.
Language英语
WOS IDWOS:000273466600020
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141392
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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