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Wave function of bonding orbital of Hydrogen molecule

  1. Aug 2, 2013 #1

    I am currently looking for the wavefunction of the bonding orbital of the hydrogen molecule. Does anybody here know how this one might look like? So, since there is no complete analytical solution for the Hydrogen atom Schrödinger equation, I am currently looking for approximations of this one.
  2. jcsd
  3. Aug 2, 2013 #2


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    Any book on quantum chemistry has an at length discussion of that topic, e.g. Ira N. Levine, Quantum Chemistry.
    A crisp introduction into molecular bonding is also the following article by Kutzelnigg:

    Also note that a description in terms of orbitals is itself an approximation, called molecular orbital theory.
    To a lowest approximation, the orbitals in H2 are simply taken as a normalized sum the the two 1s orbitals of the two hydrogens (LCAO approximation, linear combination of atomic orbitals).
    A valence bond description of the hydrogen molecule, which doesn't use molecular orbitals at all and was also introduced by Heitler and London before the MO description, performs somewhat better.

    Finally this question is more apt for the atomic, solid state and computational physics forum.
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