Nota de FísicaPublicado
Valence Orbital Ionization Potentials for Third-Row Transition Elements
S.R. Nogueira; D. Guenzburger
1991
Dados da publicação
- Autores
- S.R. Nogueira; D. Guenzburger
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 1991
- Descrição
- Valence Orbital Ionization Potentials (VOIPs) for 5d transition elements have been derived by performing fully relativistic self-consistent numerical Local Density atomic calculations. The von Barth-Hedin-Lundqvist local exchange and correlation potential was employed. In order to evaluate the accuracy of the calculated VOIPs, theoretical Ionization Potentials were compared with experimental results obtained from data on the atomic spectra of neutral and of singly, doubly and triply charged 5d transition elements, for the few atomic configurations for which measurements are available. A good agreement was obtained between experimentally derived and theoretical Ionization Potentials, these last calculated by a "transition state" procedure. Comparison was also made with results obtained by performing non-relativistic Local Density calculations. The use of the Kohn-Sham local exchange-only potential was also investigated, in order to assess the effect of correlation corrections included in the von Barth-Hedin-Lundqvist potential. Moment-polarized relativistic Local Density calculations were also performed and compared with the available experimental results.
- Ano
- 1991
- Número
- CBPF-NF-029/91
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não