Dick, Bernhard and Freund, Hans-Joachim and Hohlneicher, Georg (1982) Calculation of transition metal compounds using an extension of the CNDO formalism. IV. CNDO-CI-calculations on tetracarbonylnickel and pentacarbonyliron; electronic spectra and photochemical implications. Molecular Physics 45 (2), pp. 427-439.
CI-calcns. based on an extended CNDO formalism, were used to analyze the low lying excited states of Ni(CO)4 and Fe(CO)5. At. d -> s and d -> p excitations are important in the low energy region. Inspection of the d. matrixes of excited states indicates that these transitions are responsible for the photochem. activity of metal carbonyls. The influence of double excited configurations is reduced with respect to that for org. compds.
|Additional information (public):||CAN 97:30637 73-4 Optical, Electron, and Mass Spectroscopy and Other Related Properties 13463-39-3; 13463-40-6 Role: PRP (Properties) (UV spectra of, photochem. in relation to)|
|Institutions:||Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Light and Matter) > Prof. Dr. Bernhard Dick|
|Keywords:||Photon (absorption of two, by iron and nickel carbonyl complexes, calcn. of); Electron configuration; Ultraviolet and visible spectra (of iron and nickel carbonyl complexes, calcn. of); iron carbonyl UV spectra; nickel carbonyl UV spectra|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||No|
|Deposited On:||22 Jan 2009 10:40|
|Last Modified:||17 Jan 2012 13:30|