Physics NotePublished
Relativistic Effects on the Electronic Structure and Bonding of
S.R. Nogueira; D. Guenzburger
1994
Publication details
- Authors
- S.R. Nogueira; D. Guenzburger
- Type
- Physics Note
- Status
- Published
- Publication date
- 1994
- Description
- 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.
- Year
- 1994
- Number
- CBPF-NF-023/94
- Linked to a thesis
- No
- Linked to a grant
- No