AnO2 (An = Cf-Lr)中的键长和an4f电子能

IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
Yu. A. Teterin, A. E. Putkov, A. Yu. Teterin, M. V. Ryzhkov, K. I. Maslakov, K. E. Ivanov, S. N. Kalmykov, V. G. Petrov
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引用次数: 0

摘要

用统一的结合能标度Eb(O 1s) = 529.9 eV表示的AnO2 (An = Th, U-Bk)的现有实验数据外推法计算了AnO2 (An = Cf-Lr)的键长和An 4f电子结合能。由此得到的键长与离子近似得到的结果在定性上是一致的,并且an4f电子结合能的不确定度为±0.4 eV,比现有参考值小一个数量级。对二氧化锕系元素结构的研究结果需要用于AnO2的价带x射线光电子能谱的相对论性计算,并需要an4f电子结合能来构建AnO2分子轨道的定量方案。这些数据将有助于理解AnO2 (An = Th-Lr)系列中电子结构和化学键的特定特征形成的一般方面。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Bond Lengths and An 4f Electron Energies in AnO2 (An = Cf–Lr)

Bond Lengths and An 4f Electron Energies in AnO2 (An = Cf–Lr)

Extrapolation of available experimental data for AnO2 (An = Th, U–Bk), represented on a unified binding energy scale on which Eb(O 1s) = 529.9 eV, has been used to evaluate bond lengths and An 4f electron binding energies in AnO2 (An = Cf–Lr). The bond lengths thus found are in qualitative agreement with results obtained in the ionic approximation, and the An 4f electron binding energies have been determined with an uncertainty of ±0.4 eV, which is an order of magnitude smaller than that in available reference values. The results obtained on the structure of the actinide dioxides are needed for relativistic calculations of valence band X-ray photoelectron spectra of AnO2, and the An 4f electron binding energies are needed for constructing quantitative schemes of molecular orbitals in AnO2. These data will be useful for understanding general aspects of the formation of specific features of the electronic structure and chemical bonding in the AnO2 (An = Th–Lr) series.

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来源期刊
Inorganic Materials
Inorganic Materials 工程技术-材料科学:综合
CiteScore
1.40
自引率
25.00%
发文量
80
审稿时长
3-6 weeks
期刊介绍: Inorganic Materials is a journal that publishes reviews and original articles devoted to chemistry, physics, and applications of various inorganic materials including high-purity substances and materials. The journal discusses phase equilibria, including P–T–X diagrams, and the fundamentals of inorganic materials science, which determines preparatory conditions for compounds of various compositions with specified deviations from stoichiometry. Inorganic Materials is a multidisciplinary journal covering all classes of inorganic materials. The journal welcomes manuscripts from all countries in the English or Russian language.
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