Intermolecular Interactions According to Molecular Orbital Theory

- Intermolecular interactions play a crucial role in chemistry.
- The purely electrostatic, sigma-hole model is invoked to rationalize the stability and structure of intermolecularly bonded complexes.
- We use the quantitative Kohn-Sham molecular orbital theory to study the underlying physics behind intermolecular interactions.
- We show that the sigma-hole model is oversimplified and unphysical, as it cannot explain the trends in the exact electrostatic attraction.
- Intermolecular interactions are significantly covalent in nature, whereas their structure is determined by Pauli repulsion.