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

doi:10.1002/jcc.25071

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

J Comput Chem. 2017 Dec 15;38(32):2784-2790. doi: 10.1002/jcc.25071. Epub 2017 Sep 30.

Authors

Lizé-Mari Ferreira¹, Alan Eaby¹, Jan Dillen¹

Affiliation

¹ Department of Chemistry and Polymer Science, Stellenbosch University, Private Bag ×1, Matieland, 7602, South Africa.

PMID: 28963855
DOI: 10.1002/jcc.25071

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. © 2017 Wiley Periodicals, Inc.

Keywords: AIM; Coulomb; density; potential; topology.

Publication types

Research Support, Non-U.S. Gov't