Tian-cheng Xiang, Huan Wang, Kun-hui Liu, Hong-mei Zhao, Wei-qiang Wu, 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. doi: 10.1088/1674-0068/22/06/673-680
Citation: Tian-cheng Xiang, Huan Wang, Kun-hui Liu, Hong-mei Zhao, Wei-qiang Wu, 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. doi: 10.1088/1674-0068/22/06/673-680

Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure

doi: 10.1088/1674-0068/22/06/673-680
Funds:  This work was supported by the National Natural Science Foundation of China (No.20733005,No.20673126, and No.20973179), the National Basic Research Program of China (No.2007CB815200 and No.2007AA02Z116), and the Chinese Academy of Sciences.
  • Received Date: 2009-11-19
  • 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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Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure

doi: 10.1088/1674-0068/22/06/673-680
Funds:  This work was supported by the National Natural Science Foundation of China (No.20733005,No.20673126, and No.20973179), the National Basic Research Program of China (No.2007CB815200 and No.2007AA02Z116), and the Chinese Academy of Sciences.

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.

Tian-cheng Xiang, Huan Wang, Kun-hui Liu, Hong-mei Zhao, Wei-qiang Wu, 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. doi: 10.1088/1674-0068/22/06/673-680
Citation: Tian-cheng Xiang, Huan Wang, Kun-hui Liu, Hong-mei Zhao, Wei-qiang Wu, 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. doi: 10.1088/1674-0068/22/06/673-680

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