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Reaction of CH2Cl with O2
Hai-tao Ma,Cong-yun Shi,Wen-sheng Bian,Hong-mei Su,Fan-ao Kong*
Author NameAffiliationE-mail
Hai-tao Ma The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China  
Cong-yun Shi The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China  
Wen-sheng Bian The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China  
Hong-mei Su The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China  
Fan-ao Kong* The State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China kong@iccas.ac.cn 
Abstract:
The elementary reaction of CH2Cl+O2 in gas phase was investigated by time-resolved FTIR emission spectroscopy. Vibrationally excited products CO (v·4), and CO2 (o3, v·7) were observed. The yield ratio of CO/CO2(o3) was 72.2§7. The reaction pathways were studied theoretically at QCISD//UB3LYP/6-311++G(d,p) level. In the beginning of the reaction, CH2Cl radical associated with O2 to form CH2ClOO, followed by removal of the Cl atom to yield another intermediate dioxirane CH2OO. Subsequently, a series of isomerization and decomposition of the CH2OO took place, yielding the ˉnal products of CO and CO2. The calculated result was in consistent with the experimental observation.
Key words:  FTIR emission spectroscopy, Vibrationally excited product, QCISD
FundProject:
CH2Cl和O2的反应动力学
马海涛,石从云,边文生,苏红梅,孔繁敖*
摘要:
利用时间分辨傅立叶变换红外发射光谱技术研究了CH2Cl+O2的气相基元反应.在实验中首次观测到了振动激发产物CO (v·4)和CO2(o3,v·7).激发态的CO/CO2 (o3)比率是72.2§7.在QCISD//UB3LYP/6-311++G (d, p)水平上对该化学反应的中间物和产物进行了量子化学计算.其研究结果表明: CH2Cl 自由基首先和O2结合, 生成中间物CH2ClOO, 紧接着发生脱氯反应生成环氧中间物CH2OO,然后再经过一系列的异构化和分解反应,生成最终的产物CO和CO2,和实验观
关键词:  FTIR发射光谱,振动激发产物,QCISD
DOI:10.1088/1674-0068/20/04/383-387
分类号: