论文标题
关于极化平均核心水平分子光电子角分布的理论：I。一种全势方法及其在解离碳一氧化碳疾病的应用
Theory on polarization-averaged core-level molecular-frame photoelectron angular distributions: I. A Full-potential method and its application to dissociating carbon monoxide dication
论文作者
论文摘要
我们提出了一项关于极化平均分子光电角分布（PA-MFPADS）的理论研究，该研究是从$ 1S $轨道发射的$ 1S $轨道的氧原子的一氧化碳一氧化碳CO $^{2+} $。由于平均两极分化，删除了对MFPAD的最大贡献的光电的直接波的贡献，因此PA-MFPADS清楚地显示了光电子的散射图像的细节。结果，有必要将良好的精确理论用于连续态，以进行理论分析。在这项研究中，我们应用了全电势的多重散射理论，在该理论中，通过使用Voronoi Polyhedra和截短球来分区空间，以考虑物理原子球以外的电子电荷密度。我们没有使用细胞形状函数的球形谐波扩展来避免收敛问题。散射细胞中的电势采用多种配置的二阶扰动理论限制了活性空间（RASPT2）方法，以考虑到最终状态中电子电荷密度中的核心孔在最终状态下实现现实的放松。我们表明，在光电子的动能的100 eV下，全电位治疗对PA-MFPADS起着重要作用。取而代之的是，PA-MFPAD对在螺旋钻最终状态下的主要激发状态的类型不敏感。我们还研究了Co $^{2+} $分离的动力学。我们发现PA-MFPADS急剧改变其形状，这是C-O键长的函数。
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.
