DFT calculations of EPR parameters in an ionic lattice of [M(CN)4](3-) (M = Ni, Pd, Fe, Ru, Os) complexes

The electronic g-tensor and hyperfine coupling constants were calculated for cyanide coordination complexes [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) in KCl or NaCl host lattices through an embedded calculation approach using the Density Functional Theory and compared with previous experiments. For all te...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (30), p.7218-7222
Hauptverfasser:	Esteves, Marcos C, Vugman, Ney V, Leitão, Alexandre A, Bielschowsky, Carlos E
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!