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On the relationship between the strength of bonding between topological atoms and the exchange‐correlation energyстатья
- Авторы: Anisimov Aleksei A., Ananyev Ivan V.
- Журнал: International Journal of Quantum Chemistry
- Том: 123
- Номер: 9
- Год издания: 2022
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Номер статьи: e77082
- DOI: 10.1002/qua.27082
- Аннотация: 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.
- Добавил в систему: Вологжанина Анна Владимировна