Relationes

Theoretica chimica acta

, Volume 38, Issue 2, pp 159-163

First online:

A misconception concerning the electronic density distribution of an atom

  • Harel WeinsteinAffiliated withDepartment of Chemistry, The Johns Hopkins University
  • , Peter PolitzerAffiliated withDepartment of Chemistry, The Johns Hopkins UniversityDepartment of Chemistry, University of New Orleans
  • , Shalom SrebrenikAffiliated withDepartment of Chemistry, Technion, Israel Institute of Technology

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Abstract

It is shown that the electronic charge density of a ground-state atom decreases monotonically as a function of radial distance from the nucleus, contrary to the widespread belief that the shell structure is reflected by relative maxima in the density. Any proposed relationship between chemical bonding and the maxima in the radial density functions of atoms should therefore be regarded with caution. It is proven that the electrostatic potential of an atom must be monotonically decreasing. The changes in charge distribution upon molecule formation are also discussed.

Key words

Electron density distribution in atoms