Energy partitioning for "fuzzy" atoms

The total energy of molecule in terms of 'fuzzy atoms' presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical ener...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2011-03
Hauptverfasser:	Salvador Sedano, Pedro, Mayer, István
Format:	Artikel
Sprache:	eng
Schlagworte:	Atoms Conjunts borrosos Density functionals Dinàmica molecular Funcional de densitat, Teoria del Fuzzy sets Física nuclear Hilbert space Hilbert, Espais de Molecular dynamics Molecular orbitals Nuclear physics Orbitals moleculars Àtoms
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!