Simple Molecular Orbital Theory
• If an orbital has S = 0 with all other orbitals in the molecule, then it is a 100% non-bonding orbital. • S = 0 if orbitals have different irreducible representations. • If S ≠ 0, then bonding and antibonding MOs result. Rule #3: Orbitals must have the same symmetry (same irreducible representation) to have non-zero overlap.
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