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molecular orbital theoryZoomA-Z

Already in 1927, shortly after introduction of the Schrödinger equation, the molecular orbital theory (MO theory) was developed by Friedrich Hund and Robert S. Mulliken. Starting point of the method are the following approximations:

  • Movement of the electrons occurs in a fixed nuclear framework (Born-Oppenheimer equation)
  • Independently from each other, electrons move in an averaged field of the other electrons

Calculation of the MOs is made using a LCAO approach.

In the past, MO theory has proven to be a very effective method and forms the basis of many quantum chemical calculations.

See also: VB theory

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