University13 min

Molecular orbitals: LCAO and second-period diatomics

Fill the MO diagram of a diatomic, pick the right σ/π ordering for the molecule, compute the bond order and predict magnetism — O₂ included.

The essentials

1

The linear combination (LCAO)

ψ±=N±(ψA±ψB)\psi_\pm = N_\pm(\psi_A \pm \psi_B) The ++ sign gives the bonding MO: more density between the nuclei, energy lower than the AOs. The - sign gives the antibonding MO (starred, *): a nodal plane between the nuclei, energy higher. The number of orbitals is conserved: kk AOs give kk MOs.
2

Three conditions for combining two AOs

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3

Two energy orderings

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4

Bond order

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5

Magnetism

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