Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3?

Abstract

mFour-component relativistic and nonrelativistic molecular orbital calculations were performed for the covalent paramagnetic complex [ II(CN>,]~-, employing the selfconsistent discrete variational method, in the framework of density functional theory.Relativistic effects on the electronic structure and chemical bonding are discussed by comparison of relativistic and nonrelativistic one-electron energy levels, populations, and bond orders. The influence of relativistic effects on calculated absorption energies of the electronic spectrum is briefly assessed. 0 1996 John Wiley & Sons, Inc.