Matz Florian, Nijssen Jonas, Jagau Thomas-C
Department of Chemistry, KU Leuven, B-3001 Leuven, Belgium.
J Phys Chem A. 2023 Aug 3;127(30):6147-6158. doi: 10.1021/acs.jpca.3c01649. Epub 2023 Jul 20.
We present an computational study of the Auger spectra of methane, ethane, ethylene, and acetylene. Auger spectroscopy is an established technique to probe the electronic structure of molecules and exploits the Auger-Meitner effect that core-ionized states undergo. We compute partial decay widths using coupled-cluster theory with single and double substitutions (CCSD) and equation-of-motion CCSD theory combined with complex-scaled basis functions and Feshbach-Fano projection. We generate Auger spectra from these partial widths and draw conclusions about the strength of particular decay channels and trends among the four molecules. A connection to experimental results about fragmentation pathways of the electronic states produced by Auger decay is also made.
我们展示了对甲烷、乙烷、乙烯和乙炔俄歇光谱的计算研究。俄歇光谱是一种用于探测分子电子结构的成熟技术，它利用了核心电离态所经历的俄歇 - 迈特纳效应。我们使用单双取代耦合簇理论（CCSD）以及运动方程CCSD理论，并结合复标度基函数和费什巴赫 - 法诺投影来计算部分衰变宽度。我们从这些部分宽度生成俄歇光谱，并得出关于特定衰变通道的强度以及这四种分子之间趋势的结论。同时还建立了与俄歇衰变产生的电子态碎裂途径的实验结果之间的联系。
