Wave function of bonding orbital of Hydrogen molecule

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SUMMARY

The wave function of the bonding orbital of the hydrogen molecule (H2) can be approximated using the Linear Combination of Atomic Orbitals (LCAO) method, which combines the two 1s orbitals of hydrogen atoms. While there is no complete analytical solution for the Schrödinger equation of the hydrogen atom, resources such as Ira N. Levine's "Quantum Chemistry" provide extensive discussions on this topic. Additionally, a valence bond approach, introduced by Heitler and London, offers an alternative perspective that may yield better results than molecular orbital theory.

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  • Understanding of Schrödinger equation
  • Familiarity with molecular orbital theory
  • Knowledge of Linear Combination of Atomic Orbitals (LCAO)
  • Basic concepts of quantum chemistry
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  • Study the Linear Combination of Atomic Orbitals (LCAO) method in detail
  • Read Ira N. Levine's "Quantum Chemistry" for in-depth theoretical insights
  • Explore the valence bond theory as proposed by Heitler and London
  • Investigate computational methods for approximating wave functions in quantum chemistry
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Gavroy
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Hi

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.
 
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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:
http://muddyhighheels.com/forum/viewforum.php?f=7

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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