Relativistic calculation of the electronic structure of IrCl 63−

Abstract

Relativistic MSXα calculations have been performed on a IrCl 6 3− cluster and compared with non-relativistic MSXα results obtained with identical sets of parameters. The impact of the relativistic effects on the photoionization energies is demonstrated; better agreement with the experimental spectrum is obtained. The variation of the spin—orbit parameters with the eigenvalues is discussed and the absorption spectrum is compared with both experimental results and ligand field calculations.