Inner and outer radial density functions in many-electron atoms

被引:21
作者
Koga, T [1 ]
Matsuyama, H [1 ]
机构
[1] Muroran Inst Technol, Dept Appl Chem, Muroran, Hokkaido 0508585, Japan
关键词
inner and outer radial densities; nuclear attraction energy; diamagnetic susceptibility; electron shells; atoms;
D O I
10.1007/s00214-005-0676-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
When any two electrons are considered simultaneously, the radial density function D(r) in many-electron atoms is shown to be rigorously separated into inner D-<(r) and outer D->(r) radial densities. Accordingly, radial properties such as the electron-nucleus attraction energy V-en and the diamagnetic susceptibility chi(d) are the sum of the inner and outer contributions. The electron-electron repulsion energy V-ee has an approximate relation with the minus first moment of the outer density D->(r). For the 102 atoms He through Lr in their ground states, different characteristics of local maxima in the radial densities D-<(r), D->(r), and D(r) are reported based on the numerical Hartree-Fock wave functions. Relative contributions of the inner and outer components to V-en and chi(d) are also discussed for these atoms.
引用
收藏
页码:59 / 64
页数:6
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