| Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure |
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| 作者姓名： | 向天成 王欢 刘坤辉 赵红梅 吴为强 苏红梅 |
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| 作者单位： | 北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190；许昌学院化学与化工学院，许昌461000;北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190;北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190;北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190;北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190;北京分子科学国家实验室，分子动态与稳态结构国家重点实验室中国科学院化学研究所，北京100190 |
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| 摘 要： | 用时间分辨傅立叶变换红外发射光谱(TR-FTIR)和G3MP2//B3LYP/6-311G(d,p)水平的电子结构计算研究了环境化学中重要的二氯代乙烯自由基C2HCl2和O2分子的基元反应通道和机理. 通过0.5 cm-1高分辨的TR-FTIR发射光谱观察到三种振动激发态产物CO2、CO和HCl，由光谱拟合得到CO和HCl的振动态分布，结合电子结构计算的反应势能曲线，提出反应机理和能量上最可能的反
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| 关 键 词： | TR-FTIR，G3MP2，自由基反应，C2HCl2 |
| 收稿时间： | 2009/11/19 0:00:00 |
Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure |
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| Tian-cheng Xiang,Huan Wang,Kun-hui Liu,Hong-mei Zhao,Wei-qiang Wu and Hong-mei Su.Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure[J].Chinese Journal of Chemical Physics,2009,22(6):673-680. |
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| Authors: | Tian-cheng Xiang Huan Wang Kun-hui Liu Hong-mei Zhao Wei-qiang Wu and Hong-mei Su |
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| Abstract: | The product channels and mechanisms of the C2HCl2+O2 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. |
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| Keywords: | TR-FTIR G3MP2 Radical reaction C2HCl2 |
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