Interpretation of the reduced density gradient - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2015

Interpretation of the reduced density gradient

Résumé

An interpretation of the reduced density gradient in terms of the bosonic kinetic energy density is presented. Contrary to other bonding indicators based on the kinetic energy density such as the localised orbital locator (LOL) or the electron localization function (ELF), the reduced density gradient is not only able to identify covalent bondings, but also ionic and non-covalent interactions. This study reveals that the critical points of the reduced density gradient are closely connected with those of LOL and with the roots of the one-electron potential (OEP).
Fichier principal
Vignette du fichier
Boto_2015_Interpretation_of.pdf (545.78 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01253888 , version 1 (11-01-2016)

Identifiants

Citer

Roberto A. Boto, Julia Contreras-García, Julien Tierny, Jean-Philip Piquemal. Interpretation of the reduced density gradient. Molecular Physics, 2015, pp.1-9. ⟨10.1080/00268976.2015.1123777⟩. ⟨hal-01253888⟩
263 Consultations
1851 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More