Relativistic Effects on the Electronic Structure and Bonding of <math>[Ir(CN)5]3-</math>

Nota de FísicaPublicado

Relativistic Effects on the Electronic Structure and Bonding of $<math>[Ir(CN)_{5}]^{3-}</math>$

S.R. Nogueira; D. Guenzburger

1994

Autores: S.R. Nogueira; D. Guenzburger
Tipo: Nota de Física
Estado: Publicado
Fecha de publicación: 1994
Descripción: Fully relativistic and non-relativistic molecular orbital calculations were performed for the covalent paramagnetic complex <math>[Ir(CN)_{5}]^{3-}\,\!</math>, employing the self-consistent Discrete Variational method, in the framework of density functional theory. Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and non-relativistic one-electron energy levels, populations and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed.
Año: 1994
Número: CBPF-NF-023/94
Vínculo con tesis: No
Vínculo con beca: No