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Resonant Auger electron-ion-coincidence spectroscopy ofN-methyltrifluoroacetamide: Site-specific fragmentation studies
Physical Review A ( IF 2.9 ) Pub Date : 2020-09-17 , DOI: 10.1103/physreva.102.032817
Peter Salén , Luca Schio , Robert Richter , Michele Alagia , Stefano Stranges , Vitali Zhaunerchyk

We present a theoretical and experimental study of the electronic structure of N-methyltrifluoroacetamide (FNMA) and examine the resonant Auger (RA) decay upon site- and state-specific excitation at the C 1s, N 1s, and O 1s edges. Based on the calculated energies for cationic states of 1h and 2h1p configurations, we assign the peaks of recorded VUV photoelectron and RA spectra. Specifically, we identify the spectral features associated with participator and spectator RA decay. To aid in a deeper understanding of previous observations of limited site-specific bond breaking in FNMA, the influence of the site-specific excitation and the character of the Auger decay on the fragmentation is investigated using Auger electron ion coincidence experiments. Moreover, to investigate the potentially different capacity for selective bond cleavage of participator and spectator Auger states, we apply this technique to the spectator Auger state with the main electronic configuration of (31a)1(32a)1(34a)1, which is well resolved in the experimental spectrum. Finally, the influence of the molecular excess energy and the electronic character of the RA final states on fragmentation is addressed. Based on our findings, we argue that the excess energy the FNMA molecule gains upon RA decay is the dominant factor determining the fragmentation pattern.

中文翻译:

N-甲基三氟乙酰胺的共振俄歇电子离子符合光谱:特定位点的碎片研究

我们提出了对电子结构的理论和实验研究 ñ-甲基三氟乙酰胺(FNMA)并检查在C处的位点和状态特定激发时的共振俄歇(RA)衰减 1个s,N 1个s和O 1个s边缘。基于计算得出的阳离子的阳离子能1个H2H-1个p配置中,我们指定记录的VUV光电子和RA光谱的峰。具体来说,我们确定与参与者和观众RA衰减相关的频谱特征。为了帮助更深入地了解FNMA中有限的位点特异性键断裂的先前观察结果,使用俄歇电子离子重合实验研究了位点特异性激发的影响和俄歇衰变特征对碎片的影响。此外,为了研究参与者和观众俄歇状态选择性键裂解的潜在不同能力,我们将该技术应用于具有主要电子构型的观众俄歇状态。31一种-1个32一种''-1个34一种''1个,这在实验范围内得到了很好的解决。最后,解决了分子过剩能量和RA最终态的电子特性对断裂的影响。根据我们的发现,我们认为FNMA分子在RA衰变后获得的多余能量是决定碎片模式的主要因素。
更新日期:2020-09-18
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