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

Nota de FísicaPublicado

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

Autores: S.R. Nogueira; D. Guenzburger
Tipo: Nota de Física
Status: Publicado
Data de publicação: 1994
Descrição: 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.
Ano: 1994
Número: CBPF-NF-007/94
Vínculo com tese: Não
Vínculo com bolsa: Não