<br/>The Kohn-Sham potential is the effective multiplicative operator in a non-interacting Schrödinger equation that reproduces the ground-state electron density of a real interacting system. From this potential, the sizes and shapes of atoms, molecules, and clusters can be found in a non-arbitrary way that accords with chemical intuition, permitting a natural pictorial representation for chemistry and condensed matter physics. The surface of any electronic object is here taken to be the classical turning surface of the Kohn-Sham potential, which separates the classically allowed and classically forbidden regions for the electron of highest energy. Atomic and ionic radii defined in this way agree well with empirical estimates. The ratio of the actual equilibrium bond length for two atoms to the sum of their radii identifies the nature of the bond, as does the shape of the surface: perfectly fused for a covalent bond, seamed for an ionic bond, necked for a hydrogen bond, and separated for a van der Waals bond.

Visualizing chemistry: Atomic sizes and molecular shapes from the classical turning surface of the Kohn-Sham potential

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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