Intermolecular Interactions According to Molecular Orbital Theory

Vol 2, 2023 - 164231
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Abstract

- 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.

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Institutions
  • 1 Vrije Universiteit Amsterdam / Amsterdam Institute for Molecular and Life Sciences (AIMMS) / Department of Chemistry and Pharmaceutical Sciences
  • 2 Department of Chemistry / Institute of Natural Sciences / Universidade Federal de Lavras
Track
  • Density Functional Theory
Keywords
Bond theory; Density Functional Theory; Intermolecular Interactions; Molecular orbital theory