The spin coupling in the diiron complex [Fe2 (hpdta ) (H2O )3Cl]

Density functional, multireference configuration interaction, and modified valence configuration interaction calculations are used to investigate the electronic structure and spin coupling of the dinuclear [Fe(2)(hpdta)(H(2)O)(3)Cl] complex (H(5)hpdta = Hydroxypropane-1,3-diamine-N,N,N',N'...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2007-01, Vol.9 (16), p.1911-1920
Hauptverfasser:	HÜBNER, Olaf, FINK, Karin, KLOPPER, Wim
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetates - chemistry Chemistry Diamines - chemistry Electrochemistry Exact sciences and technology Ferrous Compounds - chemistry General and physical chemistry Propane - analogs & derivatives Propane - chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!