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Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure
Tian-cheng Xiang,Huan Wang,Kun-hui Liu,Hong-mei Zhao,Wei-qiang Wu,Hong-mei Su*
Author NameAffiliationE-mail
Tian-cheng Xiang State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, ChinaCollege of Chemistry and Chemical Engineering, Xuchang University, Xuchang  
Huan Wang State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Kun-hui Liu State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Hong-mei Zhao State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Wei-qiang Wu State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China  
Hong-mei Su* State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China hongmei@iccas.ac.cn 
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.
Key words:  TR-FTIR, G3MP2, Radical reaction, C2HCl2
FundProject:
Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure
向天成,王欢,刘坤辉,赵红梅,吴为强,苏红梅*
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
关键词:  TR-FTIR,G3MP2,自由基反应,C2HCl2
DOI:10.1088/1674-0068/22/06/673-680
分类号: