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  • Chemistry  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Semiempirical calculations of electronic spectra of Ru (II) and Ru (III) compounds in restricted active space CI approximation (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 853-860 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculations of spectral characteristics of seven Ru(II) and Ru(III) complexes were performed. The excitation energies of the compounds studied in this work are in agreement with experimental data. Some regularities in the structure of excited states were demonstrated. Our results show that the use of the quantum chemical methods in which the reorganization and solvent effects are included explicitly can give reliable information concerning electronic structure and spectra of complex transition-metal compounds. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 853-860, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure and spectra of ruthenium binuclear complexes: Localized versus delocalized model (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 183-193 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculations of spectral characteristics of Ru binuclear (II, II) and (III, III) complexes were performed by the restricted CI method. Both delocalized and localized basis sets were used and led to equivalent results. The post-Hartree-Fock nature of (III, III) compound wave functions were demonstrated. The advantage of a localized model in describing the properties of large molecular systems built from a number of clearly distinguished fragments is discussed.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 183-193, 1997
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
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