Problem

Hartree–Fock calculation using the minimal basis set of the 1s, 2s, 2px, 2py, and 2pz AO...

Hartree–Fock calculation using the minimal basis set of the 1s, 2s, 2px, 2py, and 2pz AOs on each of N and O generated the energy eigenvalues and AO coefficients listed in the following table:

a. Designate the MOs in the table σ as π or symmetry and as bonding or antibonding. Assign the MOs to the following images, in which the O atom is red. The molecular axis is the z axis.

b. This calculation gives incorrect results for the shape and energies of MOs 5 and 7. Based on how these MOs arise, what energies and shapes would you expect for them?

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