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  • Computational Chemistry and Molecular Modeling  (2)
  • 1985-1989  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Generalized Hellmann-Feynman theorem in the Xα method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 639-647 
    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: In the Xα method a generalized Hellmann-Feynman theorem has been derived, and its most important applications are presented. A formula for electronegativity using the definition of electronegativity given by Iczkowski and Margrave and the magnetic nuclear shielding factor and its relation to the electronegativity have been obtained. The virial theorem of the Xα method has also been derived with the aid of the Hellmann-Feynman theorem.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310409
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Chairman'S remarks, session on systems containing heavy atoms: Paradoxes and problems of large-molecule and heavy-molecule calculations (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1043-1045 
    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: Two paradoxes are shown to exist: one in conection with spin and one in connection with computation on large (biological) molecules. Some possible mathematical and physical methods are listed and discussed that may help in the reduction of the problems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290503
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    Paper (German National Licenses)
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