CAJ | 학술논문

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.
분자속취양결합동보복사광전리질보기술연구료저압기유/양기/아기예혼화염중적희병기자유기,측득료타적광전리효솔곡선,통과광전리효솔곡선득도희병기적전리역치위(8.13±0.02)eV.령외,용종두산분자궤도이론득도료희병기급기양리자적구형화능량,급출료희병기자유기적절열전리능위8.18 eV.계산적전리능여실험득도적전리능부합득흔호,저일결과유조우금후감별화분석기타화염중적희병기자유기,차대연구화염연소궤리유십분중요적개치.
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.