Reaction of C2HCl2+O-2: Combined TR-FTIR Spectroscopy and Electronic Structure
文献类型：期刊论文
| 作者 | Xiang, Tian-cheng1,2; Wang, Huan1; Liu, Kun-hui1; Zhao, Hong-mei1; Wu, Wei-qiang1; Su, Hong-mei1 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-12-27 |
| 卷号 | 22期号:6页码:673-680 |
| 关键词 | Tr-ftir G3mp2 Radical Reaction C2hcl2 |
| ISSN号 | 1674-0068 |
| DOI | 10.1088/1674-0068/22/06/673-680 |
| 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 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66795]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Su, Hong-mei |
| 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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