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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging
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Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging

机译：烃阳离子L-C3H +，HC 3 H +和C-C3H2 +：结构，异构体和NE标记的影响的气相振动光谱

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摘要

We report the first gas-phase vibrational spectra of the hydrocarbon ions C3H+ and C3H2+. The ions were produced by electron impact ionization of allene. Vibrational spectra of the mass-selected ions tagged with Ne were recorded using infrared predissociation spectroscopy in a cryogenic ion trap instrument using the intense and widely tunable radiation of a free electron laser. Comparison of high-level quantum chemical calculations and resonant depletion measurements revealed that the C3H+ ion is exclusively formed in its most stable linear isomeric form, whereas two isomers were observed for C3H2+. Bands of the energetically favored cyclic c-C3H2+ are in excellent agreement with calculated anharmonic frequencies, whereas for the linear open-shell HCCCH+ ((2)Pi(g)) a detailed theoretical description of the spectrum remains challenging because of Renner-Teller and spin-orbit interactions. Good agreement between theory and experiment, however, is observed for the frequencies of the stretching modes for which an anharmonic treatment was possible. In the case of linear l-C3H+, small but non-negligible effects of the attached Ne on the ion fundamental band positions and the overall spectrum were found.
机译：我们报告了烃离子C3H +和C3H2 +的第一气相振动光谱。离子是通过苯烯的电子冲击电离产生的。使用红外预析光谱在低温离子阱仪中使用红外线陷阱仪器记录标记用NE的质量选择的振动光谱，使用自由电子激光的强烈和广泛的可调谐辐射。高级量子化学计算的比较和共振耗尽测量显示C3H +离子专门形成为最稳定的线性异构形式，而仅对C 3 H 2 +观察到两种异构体。能量最受欢迎的循环C-C3H2 +的频段与计算的Anharmonic频率非常一致，而对于线性开口壳HCCCH +（（2）Pi（G）），频谱的详细理论描述仍然是挑战，因为Renner-Teller和旋转轨道相互作用。然而，理论与实验之间的良好一致性地观察到厌氧处理的拉伸模式的频率。在线性L-C3H +的情况下，发现附着在离子基波带位置和整体光谱上的少但不可忽略的效果。

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