PHYS261 - autumn 2014

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Many Electron Atoms - part 1

Pauli Principle; Self-consistent field

Pauli principle again; Number of oritals for n-th shell
Building-up Atoms
xcf_0010_Pauli_Number_orbitals_Ionization_Energies.png

xcf_0010_Pauli_Number_orbitals_Ionization_Energies.png

Building-up Atoms 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s

Aufbau__building-up.png

Aufbau__building-up.png

Closed shells do not follow the n² rule 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s

Configuration_orbitals.png

Configuration_orbitals.png

Interaction with a charged cloud

xcf_0015_electro-potential-point-cloud.png

xcf_0020_orbitals_in_cloud.png

xcf_0025_ORBITALS.png

xcf_0029_ITERATIONS.png

xcf_0030_self-Consistent_field.png

ONCE MORE:
Closed shells do not follow the n² rule 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s
Configuration_orbitals.png

Configuration_orbitals.png

Explanation of the   3d - 4s anomaly (deviation from the    n²   rule )
   - Interplay of screening    and    centrifugal potential

Here we compare a model for the screen potential (below) with the Coulomb    n²   rule degenerate (hydrogen-like) - UPPER PART

      coulomb_vs_Hartree.png

coulomb_vs_Hartree.png

Results from the computer program
../2013_10_10/#computing
but mainly ../2010.10.14/
and the links there

xcf_0040_Program_to_do_Self_consistent_field.png

xcf_0040_Program_to_do_Self_consistent_field.png

Results from the computer program
../2013_10_10/#computing
but mainly ../2010.10.14/
and the links there