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Theoretical study on radii of neutral atoms and singly charged negative ions
Atomic Data and Nuclear Data Tables ( IF 2.7 ) Pub Date : 2020-11-28 , DOI: 10.1016/j.adt.2020.101392
Mingmin Luo , Guangxin Min , Guannan Guo , Xuemei Zhang

Systematic theoretical calculations of the ground state of atomic radii and singly charged negative ionic radii for elements with 1 Z 118 have been performed in a multi-configuration Dirac–Hartree–Fock method including all relativistic effects. Three radii of atoms and singly charged negative ions are computed in this work. They are the radii of the maximum radial charge density of every subshell, the total mean radius and total mean spherical radius based on the total charge density. Results are compared with the radii of the maximum radial charge density calculated by Waber et al. and the experimental ionic radii from Shannon. This work is the first systematic study of singly charged negative ionic radii for all elements in the periodic table (if the corresponding singly charged negative ion exists).



中文翻译:

中性原子和单电荷负离子半径的理论研究

具有1的元素的原子半径和单电荷负离子半径的基态的系统理论计算 ž 118用多种配置的狄拉克—哈特里—福克方法进行的,包括所有相对论效应。在这项工作中,计算了原子的三个半径和单电荷负离子。它们是每个子壳的最大径向电荷密度的半径,基于总电荷密度的总平均半径和总平均球形半径。将结果与Waber等人计算的最大径向电荷密度的半径进行比较。以及Shannon的实验离子半径。这项工作是对元素周期表中所有元素的单电荷负离子半径(如果存在相应的单电荷负离子)的首次系统研究。

更新日期:2021-01-19
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