Electric-Field Gradients and Magnetic Hyperfine Parameters of Square-Pyramidal <math>[M(CN5)]3-</math> <math>(M = Co, Rh</math> and <math>Ir)</math> Complexes

Physics NotePublished

Electric-Field Gradients and Magnetic Hyperfine Parameters of Square-Pyramidal $<math>[M(CN_{5})]^{3-}</math>$ $<math>(M = Co, Rh</math>$ and $<math>Ir)</math>$ Complexes

S.R. Nogueira; D. Guenzburger

1994

Authors: S.R. Nogueira; D. Guenzburger
Type: Physics Note
Status: Published
Publication date: 1994
Description: Density functional self-consistent spin-polarized calculations with the Discrete Variational method were performed to obtain the electronic structure of the paramagnetic complexes , <math>[Co(CN)_{5}]^3-\,\!</math> <math>[Rh(CN)_{5}]^{3-}\,\!</math> and <math>[Ir(CN)_{5}]^{3-}\,\!</math> of square-pyramidal geometry. All electrons were kept in the variational space. Electric field gradients and magnetic hyperfine parameters at the metal site were computed with the molecular charge and spin densities obtained and compared with experimental values derived by Electron Paramagnetic Resonance. It was found that the Fermi interaction is critically dependent on the angle between the axial and equatorial CN ligands.
Year: 1994
Number: CBPF-NF-007/94
Linked to a thesis: No
Linked to a grant: No