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

摘要

Calculations of spectral characteristics of seven Ru(II) and Ru(III) complexes were performed. The excitation energies of the compounds studied in this work are in agreement with experimental data. Some regularities in the structure of excited states were demonstrated. Our results show that the use of the quantum chemical methods in which the reorganization and solvent effects are included explicitly can give reliable information concerning electronic structure and spectra of complex transition-metal compounds. (C) 1997 John Wiley & Sons, Inc. [References: 23]