Abstract
The electronic spectra of the transition metal complexes CoF2-, RhF 2- and IrF~- that occur in the solids CszMeF6 are calculated. Hartree-Fock and Dirac-Fock calculations followed by non-relativistic and relativistic CI calcu- lations respectively are used to study the influence of relativity and electron correlation. The calculated transitions are found to agree fairly well with experi- ment, the largest discrepancies arising from the neglect of differential dynamical electron correlation effects.
| Original language | English |
|---|---|
| Pages (from-to) | 447-472 |
| Number of pages | 26 |
| Journal | Theoretica Chimica Acta |
| Volume | 88 |
| Issue number | 6 |
| Publication status | Published - Aug 1994 |
| Externally published | Yes |
Keywords
- HARTREE-FOCK
- DIRAC METHOD
- RELATIVISTIC CONFIGURATION INTERACTION
- TRANSITION METAL FLUORIDES