On the relationship between the strength of bonding between topological atoms and the exchange-correlation energy

被引：4

作者：

Anisimov, Aleksei A. ^{[1
,2
]}

Ananyev, Ivan V. ^{[2
,3
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Lab Xray Struct Studies, Moscow, Russia

[2] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Quantum Chem Lab, Moscow, Russia

[3] Russian Acad Sci, NS Kurnakov Inst Gen & Inorgan Chem, Quantum Chem Lab, GSP 1, Leninsky prospect 31, Moscow 119991, Russia

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2023年 / 123卷 / 09期

基金：

俄罗斯科学基金会;

关键词：

chemical bond; delocalization; electron density; exchange-correlation energy; QTAIM; topological atom; DENSITY-FUNCTIONAL THEORY; ELECTRON-DENSITY; CRITICAL-POINTS; CHEMICAL-BONDS; DISTANT ATOMS; REAL-SPACE; PATHS; DELOCALIZATION;

D O I：

10.1002/qua.27082

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 titled relationship is considered in this paper in terms of the (de)localization phenomenon and its emanation in the positional coordinate space. The similarity between the strength of bonding of a topological atom (in the sense of the population of the corresponding atomic surface) and the delocalization index is discussed. Based on the hypervirial theorem, a scalar one-particle field is suggested to visualize the consequences of (de)localization for the formation of bonding.

引用

页数：8

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