SEMIEMPIRICAL CALCULATIONS OF THE ELECTRONIC-SPECTRA OF ORGANOMETALLIC COMPOUNDS - ESTIMATION OF SOLVENT AND COUNTERION EFFECTS

The electronic spectra of the [Ru(NH3)(5)pz](2+), [Ru(NH3)(5)pz](3+), and [Ru(CN)(5)pz](3-) complexes are calculated by the CI INDO method. The effect of solvation on the spectra is considered in a point charge approximation and in terms of the parametric model of a charged spher e enveloping the metal fragment. Interrelation of these approaches is discussed Data on the molecular electrostatic potentials created by th e completes are presented to substantiate the models.