Abstract

In the approximation of the relativistic discrete variation method, the valence X-ray photoelectron spectrum of CmO₂ was calculated, and satisfactory agreement with the structure of the experimental spectrum was found. It was shown that the structure of the spectrum is due to the electrons of the outer (from 0 to ~15 eV) and inner (from ~15 to ~35 eV) valence molecular orbitals, which leads to an increase in the covalency of the chemical bond in CmO₂. The effective charge of curium in CmO₂ was determined, and the contribution of various electrons to the chemical bond was evaluated. A semiempirical scheme of molecular orbitals for CmO₂ was constructed.

中文翻译：

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CmO2 中的价态 XPS 结构和化学键的性质

摘要

在相对论离散变分法的近似中，计算了CmO ₂的价态X射线光电子能谱，与实验谱的结构吻合较好。结果表明，光谱的结构是由于外部（从 0 到 ~15 eV）和内部（从 ~15 到 ~35 eV）价分子轨道的电子，这导致共价分子轨道的增加CmO ₂中的化学键。确定了 CmO ₂中锔的有效电荷，并评估了各种电子对化学键的贡献。构建了CmO ₂分子轨道的半经验方案。