当前位置: X-MOL 学术Chem. Phys. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Electron Momentum Spectroscopy Study of Outer Valence Electronic Structure of Pyrrole
Chemical Physics ( IF 2.0 ) Pub Date : 2018-10-02 , DOI: 10.1016/j.chemphys.2018.09.041
Zhean Li , Yaguo Tang , Zhaohui Liu , Shanshan Niu , Xu Shan , Xiangjun Chen

The binding energy spectrum and electron momentum distributions (EMDs) for the outer valence shells of pyrrole molecule are measured by a high-sensitivity (e, 2e) spectrometer at incident energy of 1200 eV plus the binding energy employing non-coplanar symmetric kinematic geometry. The obtained EMDs are compared with the theoretical calculations at equilibrium molecular geometry as well as considering vibrational effect by density functional theory method. The result shows that the molecular vibrational motion has obvious influence on EMDs for some of the outer valence orbitals. The controversy over the assignment of the ionization bands, especially the positions of satellite states concerning the ionization of 1b1 orbital, in the binding energy range of 11-16.5 eV has been clarified.



中文翻译:

电子动量谱研究吡咯的外价电子结构

吡咯分子外价壳的结合能谱和电子动量分布(EMD)是通过高灵敏度(e,2e)光谱仪在1200 eV入射能量加上结合能的情况下使用非共面对称运动学几何学测量的。将获得的EMD与平衡分子几何学上的理论计算结果进行比较,并通过密度泛函理论方法考虑振动效应。结果表明,分子振动运动对某些外价轨道的EMD有明显的影响。在11-16.5 eV的结合能范围内,已经明确了有关电离带分配的争议,尤其是有关1b 1轨道电离的卫星状态的位置。

更新日期:2018-10-02
down
wechat
bug