ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Four-component relativistic and nonrelativistic molecular orbital calculations 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 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. © 1996 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
