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

Authors :
Anisimov, Aleksei A.
Ananyev, Ivan V.
Source :
International Journal of Quantum Chemistry. 5/5/2023, Vol. 123 Issue 9, p1-8. 8p.
Publication Year :
2023

Abstract

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00207608
Volume :
123
Issue :
9
Database :
Academic Search Index
Journal :
International Journal of Quantum Chemistry
Publication Type :
Academic Journal
Accession number :
162643370
Full Text :
https://doi.org/10.1002/qua.27082