Electron-pair radial sum and difference density functions

被引:5
|
作者
Koga, Toshikatsu [1 ]
Sekiya, Masahiro [2 ]
机构
[1] Muroran Inst Technol, Dept Appl Chem, Muroran, Hokkaido 0508585, Japan
[2] Tomakomai Komazawa Univ, Dept Intercultural Studies, Tomakomai, Hokkaido 0591292, Japan
来源
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 18期
关键词
atomic structure; density functional theory; electron pairs; ground states; helium; lithium; HARTREE-FOCK THEORY; HOLES; RULES; ATOMS;
D O I
10.1063/1.3128742
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
For deeper understanding of electron-electron radial holes, we introduce and discuss electron-pair radial sum S(s) and difference T(t) density functions, which respectively represent the probability densities for the radial sum s=r(1)+r(2) and difference t=r(1)-r(2) variables of two electrons. Fundamental properties of the densities S(s) and T(t) are clarified. The appearance of radial holes given by T(0)=0 is shown to have a nontrivial effect on the sum density S(s) as well. Numerical illustrations are given for the 1s2s (1)S and (3)S states of the helium atom and for the ground state of the lithium atom.
引用
收藏
页数:5
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