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  • 1
    Electronic Resource
    Electronic Resource
    The concept of the topological atom within the MO-LCAO approach. I. On the effective charge of an atom-in-molecule (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 119-126 
    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: A new definition of the MO-LCAO effective atomic charge is proposed, based on the concept of the topo-logical atom A general equation for the MO-LCAO electron occupancy of a topological atom is derived. It is shown that the intuitively introduced Mulliken gross atomic population is in fact an approximation to the electron occupancy of the corresponding topological atom. An approximate semiempirical procedure for evaluating the effective charge and effective radius of the topological atom is discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300112
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