Charge-transfer energy through the dipole moment

The charge-transfer energy contribution is one of the most controversial components of the total interaction energy. Commonly, the energy associate to a charge-transfer process depends on population analysis. Therefore, the results further depend on how the population analysis is defined, and certai...

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Veröffentlicht in:	The Journal of chemical physics 2024-12, Vol.161 (23)
Hauptverfasser:	Carmona-Espíndola, Javier, Flores, Anaid, Ireta, Joel, Gázquez, José L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Charged particles Constraints Density functional theory Dipole moments Energy Excitation
Online-Zugang:	Volltext
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