Electrostatic potentials at the nuclei of atoms and molecules

The electrostatic potential at the nucleus of an atom, whether in the free state or in a molecule, is qualitatively a characteristic property of the atom. It changes remarkably little from one molecular environment to another. The energies of atoms and molecules can be expressed both rigorously and approximately in terms of the electrostatic potentials at their nuclei. Molecular energies can be written entirely as summations over atomic contributions, with no explicit interatomic terms. This provides a basis for estimating the energy of an atom in a molecule. Overall, the present study supports the validity of the atoms-in-molecules concept.

Automated summary

The electrostatic potential at the nucleus is a characteristic property of an atom, which can be used to express the energies of atoms and molecules. Molecular energies can be written as sums of atomic contributions, without explicit interatomic terms. This study supports the validity of the atoms-in-molecules concept.