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  • 2000-2004  (1)
  • 1995-1999  (1)
  • 1960-1964
  • 2002  (1)
  • 1996  (1)
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  • 2000-2004  (1)
  • 1995-1999  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1250-1258 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Control of near-degeneracy effects and dynamical correlation in atoms and molecules is within sight, thanks to an economical method that mixes configuration interaction (CI) and density functional theory (DFT). The influence of the size of the configuration-space has been studied for light systems including elements of the first and second period of the Periodic Table. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1430739
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Atomic shell structure and electron numbers (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 875-882 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron localization function (ELF) was calculated for the atoms Li to Sr. The ELF maxima reveal the atomic shell structure for all these atoms. The shells are separated from each other by ELF minima. The integration of the electron density in a shell gives electron numbers. For the valence shell those are in good agreement with the ones expected from the Periodic Table of Elements. © 1996 John Wiley & Sons, Inc.
    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)
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