State the Born-Oppenheimer approximation and describe how its use simplifies the description of Hamiltonian operator for...

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Chemistry

State the Born-Oppenheimer approximation and describe how itsuse simplifies the description of Hamiltonian operator for quantumchemical calculations. [4 Marks]
By describing the underlying principles of Hartree-Fock theoryand density functional theory, briefly compare and contrast the twomethods.

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BornOppenheimer BOapproximationIn quantum chemistry and molecular physics theBornOppenheimer BOapproximation is the assumption that the motion ofatomic nuclei and electrons in a molecule can be treatedseparatelyThis approximation makes it possible to separate the motion ofthe nuclei and the motion of the electrons This is not a new ideafor us We already made use of this approximation in theparticleinabox model when we explained the electronic absorptionspectra of cyanine dyes without considering the motion of thenuclei Then we discussed the translational rotational andvibrational motion of the nuclei without including the motion ofthe electronsThe BornOppenheimer approximation neglects the motion of theatomic nuclei when describing the electrons in a molecule Thephysical basis for the BornOppenheimer approximation is the factthat the mass of an atomic nucleus in a molecule is much largerthan See Answer

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