A Hartree€“Fock calculation using the minimal basis set of the 1s, 2s, 2p_x, 2p_y, and 2p_zAOs 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 as σ or π symmetry and as bonding or anti-bonding. 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?

Transcribed Image Text:

CN? px CN2 py CN15 -0.13 CN25 +0.39 COl: Co2s E (eV) -41.1 мо CO2p: +0.18 CN2pz +0.18 Co2 px Co2 py -0.20 0.16 +0.70 -24.2 0.81 -0.30 -0.20 -0.06 14 -0.71 0.59 -18.5 0.70 +0.05 -15.2 -0.25 +0.09 -0.46 -0.60 +0.60 -15.0 0.49 0.78 -9.25 0.83 -0.74 ОФ СO (a) (b) (c) (d) (e) (f)