RELATIVISTIC AND ELECTRON CORRELATION-EFFECTS ON THE D-D SPECTRUM OF TRANSITION-METAL FLUORIDES

Authors
VISSCHER L NIEUWPOORT WC
Citation
L. Visscher et Wc. Nieuwpoort, RELATIVISTIC AND ELECTRON CORRELATION-EFFECTS ON THE D-D SPECTRUM OF TRANSITION-METAL FLUORIDES, Theoretica Chimica Acta, 88(6), 1994, pp. 447-472
Citations number
36
Categorie Soggetti
Chemistry Physical
Journal title
Theoretica Chimica Acta → ACNP
ISSN journal
00405744
Volume
88
Issue
6
Year of publication
1994
Pages
447 - 472
Database
ISI
SICI code
0040-5744(1994)88:6<447:RAECOT>2.0.ZU;2-S
Abstract
The electronic spectra of the transition metal complexes CoF62-, RhF62 - and IrF62- that occur in the solids CS2MeF6 are calculated. Hartree- Fock and Dirac-Fock calculations followed by non-relativistic and rela tivistic CI calculations respectively are used to study the influence of relativity and electron correlation. The calculated transitions are found to agree fairly well with experiment, the largest discrepancies arising from the neglect of differential dynamical electron correlati on effects.