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VUV Photoionization Study of the Allyl Radical from Premixed Gasoline/Oxygen Flame
Rui Yang,Bin Yang,Chao-qun Huang,Li-xia Wei,Jing Wang,Xiao-bin Shan,Liu-si Sheng,Yun-wu Zhang,Fei Qi* ,Chun-de Yao,Qi Li,Qing Ji
Author NameAffiliationE-mail
Rui Yang National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Bin Yang National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Chao-qun Huang National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Li-xia Wei National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Jing Wang National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Xiao-bin Shan National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Liu-si Sheng National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Yun-wu Zhang National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China  
Fei Qi* National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230029,China fqi@ustc.edu.cn 
Chun-de Yao State Key Laboratory of Engines,Tianjin University,Tianjin 300072,China  
Qi Li State Key Laboratory of Engines,Tianjin University,Tianjin 300072,China  
Qing Ji State Key Laboratory of Engines,Tianjin University,Tianjin 300072,China  
Abstract:
The allyl radical has been observed in a low-pressure premixed gasoline/oxygen/argon flame by using tunable vacuum ultraviolet photoionization mass spectrometry. The ionization potential of the allyl radical is derived to be (8.13 + 0.02) eV from photoionization efficiency curve. In addition, a high level ab initio Gaussian-3(G3) method was used to calculate the energies of the radical and its cation. The calculated adiabatic ionization potential is 8.18 eV, which is in excellent agreement with the experimental value. The result is helpful for identifying the allyl radical formed from other flames and for understanding the mechanism of soot formation.
Key words:  Ally radical, Photoionization efficiency curve, Flame
FundProject:
汽油/氧气预混火焰中烯丙基自由基的真空紫外光电离研究
杨锐,杨斌,黄超群,卫立夏,王晶,单晓斌,盛六四,张允武,齐飞* ,姚春德,李琦,吉庆
摘要:
分子束取样结合同步辐射光电离质谱技术研究了低压汽油/氧气/氩气预混火焰中的烯丙基自由基,测得了它的光电离效率曲线,通过光电离效率曲线得到烯丙基的电离阈值为(8.13±0.02)eV.另外,用从头算分子轨道理论得到了烯丙基及其阳离子的构型和能量,给出了烯丙基自由基的绝热电离能为8.18 eV.计算的电离能与实验得到的电离能符合得很好,这一结果有助于今后鉴别和分析其它火焰中的烯丙基自由基,且对研究火焰燃烧机理有十分重要的价值.
关键词:  分子束质谱  烯丙基  火焰
DOI:10.1360/cjcp2006.19(1).25.28
分类号: