Comparison of Koopmans’ Theorem with exp.

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Presentation transcript:

Comparison of Koopmans’ Theorem with exp. Ionization Energies from McQuarrie & Simon: Physical Chemistry

Atomic Structure and Term Values En increases with n at constant n, greater ℓ means more “circular” orbit  more screening of nuclear charge  Enℓ increases with ℓ order of orbitals depends on Z: e.g. 3d < 4s for Z < 7 3d > 4s for 7≤ Z ≤ 21 from I. Levine: Quantum Chemistry

Angular momentum in multielectron atoms: ”total orbital angular momentum” from McQuarrie & Simon: Physical Chemistry