RELATIVISTIC EFFECTS ON THE ELECTRONIC-STRUCTURE AND BONDING OF [IR(CN)(5)](3-)

Four-component relativistic and nonrelativistic molecular orbital calc ulations were performed for the covalent paramagnetic complex [Ir(CN)( 5)](3-), employing the self-consistent discrete variational method, in the framework of density functional theory. Relativistic effects on t he electronic structure and chemical bonding are discussed by comparis on of relativistic and nonrelativistic one-electron energy levels, pop ulations, and bond orders. The influence of relativistic effects on ca lculated absorption energies of the electronic spectrum is briefly ass essed. (C) 1996 John Wiley & Sons, Inc.