The first question a curious student in a chemistry class may pose to the teacher is the following:
- What binds two neutral H atoms together into a H2 molecule?
The answer will be covalent chemical bonding as somehow formed by "sharing of electrons". The student would certainly expect the teacher to be able to give a theoretical explanation of how the bond is established in more detail. Or at least chatGPT.
ChatGPT informs that the state of the art explanation of the covalent bonding of two H atoms into one H2 molecule is attributed to Heitler-London (1927) →Hellmann (1933) → Ruedenberg (1962) → Nordholm (2020):
- Kinetic-energy lowering by delocalization.
- Electrons delocalize across both nuclei → wavefunction spreads out → kinetic energy drops, stabilizing the molecule.
- Bond is inherently a quantum delocalization effect.
- Conceptually deep and physically realistic.
- Most physically fundamental explanation in modern quantum chemistry.
Nordholm gives a different picture:
- No general and unique understanding of the mechanism of covalent bonding in physical terms is provided by current computational methods or by a consensus among experts.
- The interatomic electron motion is directly related to the delocalization taking place when atomic basis functions are combined into molecular orbitals. Calculations can then identify ground states ...with delocalization.
- ....bond energy is a sum of repulsive localization and more strongly attractive delocalization energies.


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