270059 VO Theoretical Chemistry (2011W)

1. Starting point Classical Mechanics
2. Principles of Quatum Mechanics
3. Hydrogen Atom: Energy scheme, Wave function, Expectation values and degeneracies.
4. Many electron atoms: Model of independent particles, Coulomb- and Exchange term;
bosons and fermions, antisymmetry of the wave function, Pauli principle.
5. Periodic table: Aufbau principle, Russel-Saunders coupling, jj-coupling, Hund's rule.
6. Separation of electronic and nuclear motion: Born-Oppenheimer approximation,
potential curves, Hellmann-Feynman theorem, Electrostatic theorem, Frank-Condon
principle
7. Electronic structure of diatomic molecules: MO-Methode, dissociation, covalent
and ionic bond, vibrational states.
8. Electronic structure of polyatomic molecules: Hartree-Fock, Density functional
and semiempirical methods; basis set expansion.
9. Force fields and molecular mechanics.
10. Molecular dynamics and computer simulation
11. Configuration interactions and electron correlation
10. Qualitative orbital theory: localized and hybrid orbitals, Woodward-Hoffmann and
Walsh rules