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  • 1
    Electronic Resource
    Electronic Resource
    Electrostatic water models (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 1237-1250 
    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 possiblity of creating a useful model for the electrostatic potential around the water molecule is examined from two different starting points. It is suggested that the simplest and most accurate model will have three point charges on the nuclei together with a diffuse Gaussian charge centered near the nuclear center of the charge. This will represent the lone-pair cloud, include the penetration effects, and improve the representation of the electron density. The alternative use of atomic dipoles is explored but seen to be less effective.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420510
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Optimal population analysis (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 685-692 
    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: An easy method of approximating the electron density of a molecule by expressing it as a sum of squares of atomic orbitals is described. The coefficients are determined by minimizing the error in the electric field. The optimal population analysis is an integration of this optimized density over the orbitals belonging to one atom. The Mulliken population analysis can be interpreted as the integral of a Mulliken density that is a similar expression with fixed coefficients. The two densities are compared in détail using calculations on the water molecule and, more briefly, HF, LiH, BH, and C2H4. The error in the densities is identified and examined. The optimal population analysis is strongly recommended as a practical improvement to the Mulliken populations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310413
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Fitting electron densities of molecules (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 881-890 
    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: Compact, convenient expressions for the electron density are derived using a fitting functional. Results are given for H2O, CH4, HF, NH3, and PH3, and show the accuracy obtainable using differing numbers of functions on each center. The definition of an atomic charge using these expressions is discussed and it is shown that the Bader virial-partitioning definition, in which the density is integrated over a volume around each nucleus, leads to convergent results.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250510
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    Paper (German National Licenses)
    Fulltext
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