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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical spectroscopic constants of the GaN molecule (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 292-296 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Gallium nitride ; Semi-core electrons ; Near degeneracy ; Size consistency ; Multi-reference coupled pair approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Fourth-order multi-reference coupled pair approximation (MRCPA-4) calculations were performed to predict spectroscopic constants of the gallium nitride (GaN) diatomic molecule. The calculations showed that the ground state is 3Σ− but that the 3Π state is low lying and separated from the former by 0.5 eV. The contribution of the correlations among the Ga 3d semi-core electrons was found to be crucial for a quantitative description of the molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050443
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical investigation of the GaF molecule and its positive ion (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 257-261 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Gallium fluoride ; Ionization ; Semi-core electrons ; Near-degeneracy ; Size-consistency ; Coupled pair approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Coupled pair approximation and configuration interaction calculations were carried out on the gallium fluoride molecule and its positive ion with flexible basis sets. Spectroscopic constants of these species were examined in detail through step-wise extensions of correlating space. The contribution from correlations of the semi-core 3d electrons in Ga was found to be sizable. The bonding character was revealed to be highly ionic even for the positive ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050438
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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