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Electronic Charge Distributions

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Atoms, Chemical Bonds and Bond Dissociation Energies

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 63))

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Abstract

One of the most popular concepts in chemistry is that of charge distributions in molecules. Pictorial presentations of charge densities can be offered in a number of ways. In the familiar contour map type [1], for example, contours corresponding to various values of the charge density (or of its difference with respect to the superposition of the free atoms) are plotted for different points in a specified plane of the molecule [2]–[6]. This type of presentation is certainly a realistic one, namely with electron densities calculated from Hartree-Fock wave functions which are generally known to be reasonably accurate. Contour maps alone, however, do not tell us how much charge can be assigned in a meaningful way to the individual atoms of a molecule. Hence our problem: the picking of the right atomic charges.

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  1. Département de Chimie, Faculté des Arts et Sciences, Université de Montréal, Case postale 6128, Succursale centre-ville, Montréal, Québec, Canada, H3C 3J7

    Sándor Fliszár

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© 1994 Springer-Verlag Berlin Heidelberg

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Fliszár, S. (1994). Electronic Charge Distributions. In: Atoms, Chemical Bonds and Bond Dissociation Energies. Lecture Notes in Chemistry, vol 63. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51492-0_5

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  • DOI: https://doi.org/10.1007/978-3-642-51492-0_5

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-58237-3

  • Online ISBN: 978-3-642-51492-0

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