Atomic shells from the electron localizability in momentum space

被引：122

作者：

Kohout, M ^{[1
]}

Wagner, FR ^{[1
]}

Grin, Y ^{[1
]}

机构：

[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 07期

关键词：

atomic shell structure; shell occupation; electron localizability indicator;

D O I：

10.1002/qua.20925

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：

The electron localizability indicator in momentum space is proposed as a functional of the same-spin momentum pair density. This functional yields a discrete distribution of values, which are proportional to the charge needed to form a fixed very small fraction of a same-spin electron pair. It resolves all atomic shells for the examined atoms (Li-Kr) with reasonable occupation numbers, especially in the valence region.

引用

页码：1499 / 1507

页数：9

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