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.
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页数：8
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