We present a theoretical study of the polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) emitted from the 1s orbital of oxygen atoms of dissociating dicationic carbon monoxide CO²⁺. Due to the polarization average, the contribution of the direct wave of the photoelectron, which represents the largest contribution to the MFPADs, is removed, so that the PA-MFPADs clearly show the details of the scattering image of the photoelectron. As a result, it is necessary to employ an accurate theory for the theoretical analysis of the continuum state. In this study, we apply a full-potential multiple scattering theory, where the space is partitioned into Voronoi polyhedra and truncated spheres, to take into account the electron charge density outside the physical atomic spheres. We do not use the spherical harmonic expansion of the cell shape functions to avoid divergence problems. The potentials in the scattering cells are computed using the multiconfigurational second-order perturbation theory restricted active space method to take into account the influence of the core hole in the electron charge density in the final state, so that a realistic relaxation can be achieved. We show that the full-potential treatment plays an important role in the PA-MFPADs at a photoelectron kinetic energy of 100eV. In contrast, the PA-MFPADs are not sensitive to any type of major excited states in the Auger final state. We also study the dynamics of the CO²⁺ dissociation. We find that the PA-MFPADs dramatically change their shape as a function of the C–O bond length.

我们目前对离解性一氧化碳CO ²⁺的1 s氧原子轨道发射的偏振平均分子框架光电子角分布（PA-MFPADs）进行理论研究。。由于极化平均，除去了代表MFPAD的最大贡献的光电子的直接波的贡献，因此PA-MFPAD清楚地显示了光电子的散射图像的细节。结果，需要对连续体状态的理论分析采用精确的理论。在这项研究中，我们应用了一种全势多重散射理论，该理论将空间划分为Voronoi多面体和截断的球体，以考虑物理原子球体外部的电子电荷密度。我们不使用晶胞形状函数的球谐展开来避免发散问题。考虑到最终状态下核心孔对电子电荷密度的影响，使用多构型二阶微扰理论限制有源空间方法计算了散射单元中的电势，从而可以实现实际的弛豫。我们表明，在100eV的光电子动能下，全电位处理在PA-MFPAD中起着重要作用。相反，PA-MFPAD对俄歇最终状态中的任何类型的主要激发态都不敏感。我们还研究了CO的动力学 PA-MFPAD对俄歇最终状态中的任何类型的主要激发态都不敏感。我们还研究了CO的动力学 PA-MFPAD对俄歇最终状态中的任何类型的主要激发态都不敏感。我们还研究了CO的动力学²⁺解离。我们发现，PA-MFPAD的形状随C-O键长的变化而显着改变。