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I Ionic bonding from a quantum mechanics point of view

  1. Feb 26, 2017 #1
    Hi all,

    I have a question about the quantum nature of ionic bonds.

    I know some ideas about molecular bonding which can combine two ground state of H atom
    to get a bonding state and an anti-bonding state which in the case of H2 molecules it correspond to the covalent bonding (sharing of electrons).

    However I did not know the quantum mechanics nature of ionic bond.
    I know that from energetics, the "transfer" of electron is energetic favourable thus this is a bonding.
    I also understand that the ionic bond is not absolute, it only means that the electron is likely to be found close to 1 atom in the case of simple 2-atom molecule.

    Can someone kindly explain to me the quantum nature of ionic molecules ?
    To be more specify, can molecular orbit theory (or any quantum theory) explain ionic bond?
  2. jcsd
  3. Feb 26, 2017 #2


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    Science Advisor

    Ionic bonding depends on one hand on the electrostatic attraction of the ions, which does not require quantum mechanical concepts and on the other hand an understanding of the stability of the ions as compared to the atoms, i.e. the calculation of the electron affinity and ionisation energy. These two quantities can be calculated to a good approximation using Koopmans theorem which states that the latter quantities are approximately equal to the energies of the highest unoccupied and occupied atomic orbitals, respectively.
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