Electron-pair entropic and complexity measures in atomic systems

被引：24

作者：

Lopez-Rosa, Sheila ^{[1
]}

Martin, Adrian L. ^{[2
]}

Antolin, Juan ^{[3
,4
]}

Carlos Angulo, Juan ^{[2
,4
]}

机构：

[1] Univ Seville, Dept Fis Aplicada II, E-41012 Seville, Spain

[2] Univ Granada, Dept Fis Atom Mol & Nucl, Granada, Spain

[3] Univ Zaragoza, Dept Fis Aplicada, Zaragoza, Spain

[4] Univ Granada, Inst Carlos I Fis Teor & Computac, Granada, Spain

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2019年 / 119卷 / 07期

关键词：

FOCK WAVE-FUNCTIONS; N-REPRESENTABILITY; STATISTICAL COMPLEXITY; SHANNON-INFORMATION; DENSITY-MATRICES; QUANTUM; SIMILARITY; HE; DISTRIBUTIONS; PLANE;

D O I：

10.1002/qua.25861

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 two-electron atomic densities are analyzed in both position and momentum spaces in terms of different information-theoretic measures, such as disequilibrium, Shannon entropy, shape complexity, and its corresponding information plane. This study is conveyed throughout the Periodic Table and the obtained results are discussed in terms of varied atomic properties such as (1) atomic charge, (2) shell filling patterns, and (3) electronic correlation. A detailed discussion on how these properties modify in a particular manner the electron density structure when considering a one-electron or a two-electron density description is conducted.

引用

页数：11

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