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首页> 外文期刊>The Journal of Chemical Physics >Valence shell threshold photoelectron spectroscopy of the CHxCN (x=0-2) and CNC radicals
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Valence shell threshold photoelectron spectroscopy of the CHxCN (x=0-2) and CNC radicals

机译：价壳阈值光电子光电子光谱分谱（x = 0-2）和CNC自由基

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摘要

We present the photoelectron spectroscopy of four radical species, CHxCN (x = 0-2) and CNC, formed in a microwave discharge flow-tube reactor by consecutive H abstractions from CH3CN (CHxCN + F -> CHx-1CN + HF (x = 1-3)). The spectra were obtained combining tunable vacuum ultraviolet synchrotron radiation with double imaging electron/ion coincidence techniques, which yielded mass-selected threshold photoelectron spectra. The results obtained for H2CCN complement existing ones while for the other radicals the data represent the first observation of their (single-photon) ionizing transitions. In the case of H2CCN, Franck-Condon calculations have been performed in order to assign the vibrational structure of the X(+1)A(1) <- X B-2(1) ionizing transition. A similar treatment for the HCCN+, CCN, and CNC radicals appeared to be more complicated mainly because a Renner-Teller effect strongly affects the vibrational levels of the ground electronic state of the HCCN+, CCN, and CNC species. Nevertheless, the first adiabatic ionization energies of these radicals are reported and compared to our ab initio calculated values, leading to new values for enthalpies of formation (Delta H-f(298)0 (HCCN+(X(2)A')) = 1517 +/- 12 kJ mol(-1), Delta H-f(298)0(CCN(X-2 Pi)) = 682 +/- 13 kJ mol(-1), and Delta H-f(298)0 (CNC(X-2 Pi g)) = 676 +/- 12 kJ mol(-1)), which are of fundamental importance for astrochemistry. Published by AIP Publishing.
机译：我们介绍了四种自由基物质，CHXCN（X = 0-2）和CNC的光电子光谱，通过CH 3 CN的连续H抽象形成在微波排放流管反应器中（CHXCN + F - > CHX-1CN + HF（X = 1-3）））。将可调谐真空紫外同步同步辐射与双成像电子/离子重合技术相结合，从而获得质量选择的阈值光电子光谱。对于H2CCN补充存在的结果，在其他基团的情况下，数据表示其（单光子）电离转变的首次观察。在H2CCN的情况下，已经进行了Franck-Condon计算，以便分配X（+1）A（1）<-1b-2（1）电离转变的振动结构。 HCCN +，CCN和CNC基团的类似处理似乎是更复杂的，主要是因为Renner-Teller效果强烈影响HCCN +，CCN和CNC物种的地面电子状态的振动水平。然而，报告这些基团的第一绝热电离能量并与我们的AB初始计算值相比，导致形成的形成焓（ΔHF（298）0（HCCN +（X（2）A'）））= 1517 + / - 12 kJ mol（-1），δHf（298）0（CCN（x-2 pi））= 682 +/- 13 kj mol（-1）和delta hf（298）0（cnc（x- 2 pi g））= 676 +/- 12 kJ mol（-1）），这对星式化学具有根本重要性。通过AIP发布发布。

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