| Abstract: | Calculations of spectral characteristics of Ru binuclear (II, II) and (III, III) complexes were performed by the restricted CI method. Both delocalized and localized basis sets were used and led to equivalent results. The post-Hartree–Fock nature of (III, III) compound wave functions were demonstrated. The advantage of a localized model in describing the properties of large molecular systems built from a number of clearly distinguished fragments is discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 183–193, 1997 |
