Laboratoire de Chimie Physique-Matière et Rayonnement (UMP 7614), Sorbonne Université, CNRS, 4 Place Jussieu, 75252 Paris Cedex 05, France.
Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA.
J Chem Phys. 2019 Dec 7;151(21):214303. doi: 10.1063/1.5128614.
Single-site Double-Core Hole (ss-DCH or K) and two-site Double-Core Hole (ts-DCH or KK) photoelectron spectra including satellite lines were experimentally recorded for the aromatic CH molecule using the synchrotron radiation and multielectron coincidence technique. Density functional theory and post-Hartree-Fock simulations providing binding energies and relative intensities allow us to clearly assign the main K line and its satellites. KK states' positions and assignments are further identified using a core-equivalent model. We predict that, contrary to what has been observed in the CH series of molecules, the KK energy-level ordering in CH does not reflect the core-hole distances between the two holes.
使用同步辐射和多电子符合技术，实验记录了芳香族 CH 分子的单站点双芯孔（ss-DCH 或 K）和双站点双芯孔（ts-DCH 或 KK）光电子谱，包括卫星线。密度泛函理论和哈特ree-fock 后计算提供了结合能和相对强度，使我们能够清楚地分配主要的 K 线及其卫星线。使用核心等效模型进一步确定 KK 态的位置和分配。我们预测，与在 CH 分子系列中观察到的情况相反，CH 中的 KK 能级顺序并不反映两个孔之间的核心孔距离。
