ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Alles auswählen Exportieren

Digitale Medien

Relativistic effects on the electronic structure and bonding of [Ir(CN)5]3- (1996)

Nogueira, S. R. ; Guenzburger, Diana

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 471-479

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Treffer 1 - 1 | 1 Treffer