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  • 1
    Electronic Resource
    Electronic Resource
    Analysis of the space correlation factors in a MCSCF representation of LiH and Li2 molecules (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 151-162 
    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 space correlation factor is studied in LiH and Li2 molecules, using MCSCF wave-functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals involved in excited configurations for the representation of the electronic correlation inside the chemical bond.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100113
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