偏振平均核能级分子框架光电子角分布理论：I。全电位法及其在一氧化碳离子解离中的应用
Theory on polarization-averaged core-level molecular-frame photoelectron angular distributions: I. A Full-potential method and its application to dissociating carbon monoxide dication
摘要：
对离解二价阳离子CO $^{2+}$的氧原子$1s$轨道发射的极化平均分子框架光电子角分布（PA-MFPAD）进行了理论研究.由于偏振平均化，消除了对MFPAD贡献最大的光电子直达波的贡献，使PA-MFPAD清晰地显示了光电子散射图像的细节。因此，在理论分析中必须采用精确的连续态理论。在这项研究中，我们应用了我们的全势多重散射理论，其中的空间是通过使用Voronoi多面体和截断球来考虑物理原子球外的电子电荷密度进行划分。为了避免收敛问题，我们没有采用球谐展开的胞形函数，而是采用多组态二阶微扰理论限制活性空间（RASPT 2）方法制备散射胞势，以考虑核空穴对最终态电子电荷密度的影响，实现真实的弛豫。结果表明，在光电子动能为100 eV时，全电位处理对PA-MFPAD的形成起着重要的作用。我们还研究了CO $^{2+}$的解离动力学。我们发现PA-MFPAD的形状随着C-O键长的变化而发生显著的变化。
英文摘要：
We present a theoretical study on polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) emitted from $1s$ orbital of oxygen atom of dissociating dicationic carbon monoxide CO$^{2+}$. Due to the polarization-average, contribution of direct wave of photoelectron which has the biggest contribution to MFPADs is removed, so that PA-MFPADs clearly show the detail of scattering image of the photoelectron. As a result, it is necessary to employ well precise theory for the continuum state for the theoretical analysis. In this study, we applied our Full-potential multiple scattering theory, where the space is partitioned by using Voronoi polyhedra and truncated spheres to take into account the electron charge density outside the physical atomic spheres. We did not use spherical harmonic expansion of the cell shape functions to avoid convergence problems.The potentials in scattering cells are prepared employing Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) method in order to take into account the influence of core hole in the electron charge density in the final state to realize realistic relaxation. We showed that the Full-potential treatment plays an important role for the PA-MFPADs at 100 eV of kinetic energy of photoelectron. Instead, the PA-MFPADs are not sensitive to type of major excited state in the Auger final state.We also studied the dynamics of CO$^{2+}$ dissociation. We found that the PA-MFPADs dramatically change its shape as a function of C-O bond length.
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