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  • 1
    Electronic Resource
    Electronic Resource
    Unrestricted-Hartree-Fock wave functions approximating low-lying covalent states of ring π systems (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 397-414 
    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: We show that spin projected unrestricted-Hartree-Fock (PUHF) wave functions are able to well approximate some low-lying covalent states of ring π systems. The UHF wave functions belong to either the axial or torsional spin density wave class. Their spin structures are found to be approximations for the spin correlation structures of the corresponding exact wave functions. The PUHF wave functions become close to exact eigenstates with homopolar valence bond characters in the strong correlation limit.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220215
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