Atomic shell structure based on inhomogeneity measures of the electron density

被引：22

作者：

Wagner, K. ^{[1
]}

Kohout, M. ^{[1
]}

机构：

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

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2011年 / 128卷 / 01期

关键词：

Shell structure; Electron density; Inhomogeneity measure; Space partitioning; Atoms; CORRELATED WAVE-FUNCTIONS; GENERALIZED GRADIENT APPROXIMATION; LOCALIZABILITY INDICATOR; CHARGE-DENSITY; SPIN PAIRS; EXCHANGE; FUNCTIONALS; LAPLACIAN; MOLECULES; NUMBERS;

D O I：

10.1007/s00214-010-0745-3

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：

A measure of electron density inhomogeneity is proposed based on the distance of function values to the average value within a chosen region. The choice of the examined regions follows the approach of restricted space partitioning with fixed inhomogeneity as the restriction. The integration of electron density over the regions of the partitioning yields discrete distribution of charges, which is analyzed. The resulting functionals depend on the particular definition of distance. Two possibilities are selected for the distance definition, and the functionals are applied to examine the shell structure of the atoms Li to Xe.

引用

页码：39 / 46

页数：8

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