Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure
- Received Date: 2009-11-19
- TR-FTIR, G3MP2, Radical reaction, C2HCl2
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.
|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|