Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

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

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density
Alan Eaby, Jan Dillen, Lizé-Mari Ferreira
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. The Coulomb potential density is the potential experienced of a point in the electron density due to its Coulomb interaction with all the nuclei and all the electrons in the system. The topology of this density field is compared with that of the electron density, the virial density, and the Ehrenfest force density and for the majority of molecules studied is found to have a similar topology as the electron density.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.25071

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