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  • 1
    Electronic Resource
    Electronic Resource
    The molecular electrostatic potential of some simple molecules (1986)
    Springer
    Theoretical chemistry accounts 69 (1986), S. 425-436 
    Details
    ISSN: 1432-2234
    Keywords: Molecular electrostatic potential ; Gaussian models ; Point charge models ; Water molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The calculation of the molecular electrostatic potential from simplified models of the electron density is considered. Results are shown for water, hydrogen fluoride and ammonia. Little loss of accuracy is evident when the density is represented by a linear sum of well-chosen Gaussians. When these are further simplified into sets of point charges the inner parts of the molecule are poorly represented. More elaborate point moments make the representation worse. On the other hand a mixed representation with point charges and one diffuse Gaussian gives all the essential features of the potential of these molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526701
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The electron density of the water molecule (1986)
    Springer
    Theoretical chemistry accounts 69 (1986), S. 71-81 
    Details
    ISSN: 1432-2234
    Keywords: Electron density ; Gaussian models ; Point charge models ; Water molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electron density of the water molecule, as calculated by a standard program, is approximated by linear combinations of spherical Gaussians. The accuracy of the result is studied as a function of the numbers and positions of the Gaussians. Since this shows where the charge is located in the molecule it has immediate physical significance. The building-up of the density can be followed in more and more detail. From these expansions, point charge models of water are readily deduced. These are compared with models of similar kinds used by other authors. Some of the calculations have been repeated with a wavefunction of higher accuracy to investigate the stability of the results. Results show that the more accurate density requires more Gaussians to represent its greater complexity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526294
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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