高等学校化学学报

高等学校化学学报 ›› 1990, Vol. 11 ›› Issue (6): 611.

• 研究论文 • 上一篇    下一篇

不同电子组态下镧系元素的轨道指数和电负性

刘光华1, 任镜清1, 黎乐民1, 徐光宪1, 梁珍璇2   

  1. 1. 北京大学化学系;
    2. 中国科学院计算中心
  • 收稿日期:1988-08-09 出版日期:1990-06-24 发布日期:1990-06-24
  • 通讯作者: 黎乐民
  • 基金资助:

    国家自然科学基金

The Atomic Orbital Exponents and Orbital Electroncgativities of the Lanthanoid Elements in Different Electronic Configurations

Liu Guanghua1, Ren Jingqing1, Li Lemin1, Xu Guangxian1, Liang Zhenxuan2   

  1. 1. Department of Chemistry, Peking University, Beijing;
    2. Computer Center, the Academy of Science uf China, Beijing
  • Received:1988-08-09 Online:1990-06-24 Published:1990-06-24

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摘要： 用Xa方法计算出不同电子组态下镧系元素的数值原子轨道和轨道电负性,用数值拟合方法得出原子轨道的单ζ和双ζSlater型基函数的指数。研究了镧系元素原子所带电荷与电子组态对其原子轨道指数与轨道电负性的影响,给出了精确度较高的回归公式。这些公式能反映原子轨道性质变化的规律,且能提供为研究镧系元素化合物的电子结构的基础参数和电荷自洽型计算的迭代公式。

关键词: 镧系元素, 轨道指数, 轨道电负性

Abstract: The nonrclativistic Xa calculations were carried out in order to obtain the numerical atomic orbitals and orbital electronegativities of the lanthanoid ions in different electronic configurations. The single and double ζ exponents of Slater type basis functions of the atomic orbitals were then obtained by numerical fitting. The effect of charge and electronic configuration of the lanthanoid ions on the orbital exponent and electronegativity is studied and the regression formulas in higher precision are given. These fomulas not only show how the natures of the atomic orbitals vary with the ionic configuration but also provide the basic parameters for studies on the electronic structure of lanthanoid compounds and the iteration formulas for calculations through the self-consistence of charge approach.

Key words: Lanthanoids, Orbital exponents, Orbital electronegativity

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