SEMIEMPIRICAL CALCULATIONS OF ELECTRONIC-SPECTRA OF RU(II) AND RU(III) COMPOUNDS IN RESTRICTED ACTIVE SPACE CI APPROXIMATION

Calculations of spectral characteristics of seven Ru(II) and Ru(III) c omplexes were performed. The excitation energies of the compounds stud ied in this work are in agreement with experimental data. Some regular ities in the structure of excited states were demonstrated. Our result s show that the use of the quantum chemical methods in which the reorg anization and solvent effects are included explicitly can give reliabl e information concerning electronic structure and spectra of complex t ransition-metal compounds. (C) 1997 John Wiley & Sons, Inc.