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

✍ Scribed by S. R. Nogueira; Diana Guenzburger

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
637 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

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Four-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.

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