Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers.
Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers.
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DOI：
10.1021/acs.jpca.5b02153
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发表时间：
2015-04
期刊：
影响因子：
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通讯作者：
M. Lang;F. Holzmeier;P. Hemberger;I. Fischer
中科院分区：
文献类型：
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作者：
M. Lang;F. Holzmeier;P. Hemberger;I. Fischer
用真空紫外同步辐射技术记录了与燃烧有关的C_4H_5异构体2-丁炔-1-基和1-丁炔-3-基以及C_4H_7异构体1-甲基烯丙基和2-甲基烯丙基的阈值光电子能谱。通过在弗兰克-康登模拟的帮助下分配质量选择阈值光电子谱中的光谱跃迁来确定绝热电离能（IEad）。得到以下值：（7.97 ± 0.02）eV（1-丁炔-3-基）、（7.94 ± 0.02）eV（2-丁炔-1-基）、（7.48 ± 0.01）eV（1-E-甲基烯丙基）、（7.59 ± 0.01）eV（1-Z-甲基烯丙基）和（7.88 ± 0.01）eV（2-甲基烯丙基）。与CBS-QB 3的计算和模拟可以实现良好的协议。
Threshold photoelectron spectra of combustion relevant C4H5 isomers, 2-butyn-1-yl and 1-butyn-3-yl, and C4H7 isomers, 1-methylallyl and 2-methylallyl, have been recorded using vacuum ultraviolet synchrotron radiation. Adiabatic ionization energies (IEad) have been determined by assigning spectroscopic transitions in mass-selected threshold photoelectron spectra aided by Franck-Condon simulations. The following values were obtained: (7.97 ± 0.02) eV (1-butyn-3-yl), (7.94 ± 0.02) eV (2-butyn-1-yl), (7.48 ± 0.01) eV (1-E-methylallyl), (7.59 ± 0.01) eV (1-Z-methylallyl), and (7.88 ± 0.01) eV (2-methylallyl). Good agreement with CBS-QB3 calculations and simulations could be achieved.