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Relationships between the Energies of Atoms and Molecules and the Electrostatic Potentials at Their Nuclei

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Chemical Applications of Atomic and Molecular Electrostatic Potentials

Abstract

This discussion shall focus upon the interesting and important observation that the energies of atoms and molecules can be related, both exactly and approximately, to the electrostatic potentials at their nuclei. This observation, which reveals a new route for determining total energies, is of considerable significance for several reasons. The electrostatic potential is a real physical property, and can be obtained from the electronic density function, as shall be shown below. Thus, from a theoretical point of view, the developments to be discussed are in the domain of density functional theory. No wave functions need necessarily enter the picture. Indeed since electronic densities can be determined experimentally, for example by X-ray diffraction or by electron diffraction,1–7 it follows that accurate and effective relationships between total energies and electrostatic potentials will permit energy quantities to be derived from such experimental measurements, even for very large systems.

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Authors and Affiliations

  1. Department of Chemistry, University of New Orleans, New Orleans, LA, 70122, USA

    Peter Politzer

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  1. Peter Politzer
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Editors and Affiliations

  1. University of New Orleans, New Orleans, Louisiana, USA

    Peter Politzer

  2. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Politzer, P. (1981). Relationships between the Energies of Atoms and Molecules and the Electrostatic Potentials at Their Nuclei. In: Politzer, P., Truhlar, D.G. (eds) Chemical Applications of Atomic and Molecular Electrostatic Potentials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9634-6_2

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  • DOI: https://doi.org/10.1007/978-1-4757-9634-6_2

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