Question

Quantum chemistry

a) The description of effective intramolecular interactions can be summarized using a quantum mechanical Hamiltonian. Find relevant interactions that occur in an H2 molecule and postulate the Hamiltonian. Draw a sketch to illustrate your idea.


b) In quantum chemistry the Born-Oppenheimer approximation allows to separate the wavefunction in an electronic and a nuclear part: Ψ(re,i, RN,j) = Ψe(re,i) ΨN(RN,j).Because the nuclei are much heavier and slower than the electrons, it can be assumed that they have a fixed position for the calculation of the electronic wavefunction. How many degrees of freedom do you need to describe the electronic wavefunction of benzene?

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