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 language | English |
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Pages (from-to) | 2784-2790 |
Number of pages | 7 |
Journal | Journal of Computational Chemistry |
Volume | 38 |
Issue number | 32 |
DOIs | |
Publication status | Published - 15 Dec 2017 |
Externally published | Yes |
Keywords
- AIM
- Coulomb
- density
- potential
- topology