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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

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.

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Abstract

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 ...

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Item Type:Article
Date:1982
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
Identification Number:
ValueType
1982:430637Other
10.1080/00268978200100341DOI
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
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:No
Owner: Universitätsbibliothek Regensburg
Deposited On:22 Jan 2009 10:40
Last Modified:13 Mar 2014 18:25
Item ID:5507
Owner Only: item control page

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