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.
|Number of pages||26|
|Journal||THEORETICA CHIMICA ACTA|
|Publication status||Published - Aug 1994|
- DIRAC METHOD
- RELATIVISTIC CONFIGURATION INTERACTION
- TRANSITION METAL FLUORIDES