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  • 1
    Electronic Resource
    Electronic Resource
    Point charge models for LiH, CH4, and H2O (1973)
    Springer
    Theoretical chemistry accounts 31 (1973), S. 311-324 
    Details
    ISSN: 1432-2234
    Keywords: Point charge models ; One-electron properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Point charge models for LiH. CH4, and H2O are presented. The models preserve the correct total charge and dipole moment of the molecules. Relations between spherical Gaussian wave function values and point charge model values of a variety of one-electron molecular properties are derived. The errors inherent in some of the point charge model values are of two types: those which may be large but are easily evaluated and those which are small and diminish rapidly as the distance from the molecule increases. The models are shown to be a reliable means of calculating one-electron properties and possible uses of the models are suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527558
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Spherical hybrids (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 197-214 
    Details
    ISSN: 0020-7608
    Keywords: group theory ; hybrid functions ; gaussian quadrature ; alias functions ; solid harmonics ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general solution is presented to the problem of finding hybrid functions which point from the center toward the vertices of a regular solid. Results are given for the examples of 6, 8, 12, and 24 vertices. By taking linear combinations with suitable alias functions, the hybrids have been given nodes passing through all vertices except their own. This allows them to be used for interpolation and quadrature. The various functions required are defined as solid harmonics and group theoretical methods of generating these are discussed fully. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 197-214, 1997
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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