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Electron Density Models : Description and Comparison

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The Application of Charge Density Research to Chemistry and Drug Design

Part of the book series: NATO ASI Series ((NSSB,volume 250))

Abstract

The following chapter deals with electron density models which may be applied to organic or organo-metallic compounds. In the usual least squares refinements, the continuous electron density of the crystal (or the molecule) is divided into atomic charge densities where the atoms are neutral and of spherical shape

$${{\rho }^{{pro}}}\left( r \right) = \sum\limits_{{j = 1}}^{{Na}} {\rho _{j}^{{at}}\left( r \right)}$$

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References

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Authors and Affiliations

  1. Laboratoire de Minéralogie-Cristallographie U.R.A. C.N.R.S. 809, Université de Nancy I, Faculté des Sciences, B.P. 239, 54506, Vandoeuvre Cedex, France

    Claude Lecomte

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  1. Claude Lecomte
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Editors and Affiliations

  1. Department of Crystallography, University of Pittsburgh, Pittsburgh, USA, Pennsylvania

    George A. Jeffrey (Co-Directors) (Co-Directors)

  2. Departament de Cristallografia, Universitat Autonoma de Barcelona, Bellaterra, Spain, Barcelona

    Juan F. Piniella

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© 1991 Plenum Press, New York

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Lecomte, C. (1991). Electron Density Models : Description and Comparison. In: Jeffrey, G.A., Piniella, J.F. (eds) The Application of Charge Density Research to Chemistry and Drug Design. NATO ASI Series, vol 250. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3700-7_6

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  • DOI: https://doi.org/10.1007/978-1-4615-3700-7_6

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-0-306-43880-6

  • Online ISBN: 978-1-4615-3700-7

  • eBook Packages: Springer Book Archive

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