The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density

Lizé Mari Ferreira, Alan Eaby, Jan Dillen

Research output: Contribution to journalArticlepeer-review

Abstract

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point.

Original languageEnglish
Pages (from-to)2784-2790
Number of pages7
JournalJournal of Computational Chemistry
Volume38
Issue number32
DOIs
Publication statusPublished - 15 Dec 2017
Externally publishedYes

Keywords

  • AIM
  • Coulomb
  • density
  • potential
  • topology

Fingerprint

Dive into the research topics of 'The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density'. Together they form a unique fingerprint.

Cite this