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Multiply Charged Ions

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Multiply Charged Ions. Quantum Chemical Computations Trento, May 2002 J. Harvey, School of Chemistry, Bristol. The Schr ödinger Equation. Time-independent Version. For stationary states, the time dependence of  is trivial:. So:. Born-Oppenheimer Approx. Molecular Orbitals.

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Multiply Charged Ions

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  1. Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 J. Harvey, School of Chemistry, Bristol

  2. The Schrödinger Equation

  3. Time-independent Version For stationary states, the time dependence of  is trivial: So:

  4. Born-Oppenheimer Approx.

  5. Molecular Orbitals Use a simple form for !

  6. Pauli Principle & Spin

  7. LCAO-MO

  8. Orbital Diagrams Electrons “sit” in orbitals two by two

  9. Orbitals - 2

  10. Orbitals - 3

  11. E of a Slater Determinant

  12. E of a Slater Determinant - 2

  13. E of a Slater Determinant - 3

  14. Hartree-Fock Method Find cij to give the lowest

  15. Hartree-Fock: Results Total energies within 1% Good Geometries

  16. Beyond Hartree-Fock

  17. Hartree-Fock at r =  At large r(H-H),

  18. Multi-configuration SCF

  19. Helium Dication with MCSCF

  20. Use many configurations…

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