The Bare-Nuclear Potential as Harbinger for the Electron Density in a Molecule

  • Robert G. Parr
  • Alexander Berk


This work has the purpose of exploring the primitive hypothesis that electron densities in molecules have contours more or less parallel to contours of bare-nuclear potentials (BP). Otherwise put, the question addressed is, to what extent is the electron density in a molecule, the scalar quantity ρ(\(\vec r\) ), a function of the composite scalar potential, v(\(\vec r\) ), which is the sum of the coulomb potentials due to the nuclei,
$$v(\vec r) = \sum\nolimits_\alpha {{Z_\alpha }} /{r_\alpha }$$
Here \(\vec r\) is the position of an electron with respect to some origin, rα its distance from nucleus α. Only ground states are considered.


Internuclear Distance Lithium Hydride Molecular Charge Distribution Electron Density Contour Local Density Functional Theory 
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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • Robert G. Parr
    • 1
  • Alexander Berk
    • 1
  1. 1.Department of ChemistryUniversity of North CarolinaChapel HillUSA

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