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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 67 (1985), S. 199-209 
    ISSN: 1432-2234
    Keywords: Electronic energy partitioning ; molecular electronic virial theorem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The partitioning of the molecular electronic energy into true one-electron quantities defined by a molecular electronic virial theorem (MEVT) is studied for a number of molecules. Since the theorem is derived for exact wavefunctions, its applicability to various ab initio wavefunctions at difierent levels of accuracy is examined. The average percentage deviations of the theorem for near Hartree-Fock, double zeta, STO-6G and STO-3G type wave functions are 0.4, 1.7, 2.3 and 3.3, respectively.
    Type of Medium: Electronic Resource
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