Universität Wien

270059 VO Theoretical Chemistry (2011W)

6.00 ECTS (4.00 SWS), SPL 27 - Chemie

Di, 9:15-10:45, Joseph-Loschmidt-Hörsaal (HS II), Fr,9:00-10:30, Carl Auer v. Welsbach-Hörsaal (HS I). Beginn: Di 04.10.2011.

Details

Language: German

Examination dates

Lecturers

Classes

Currently no class schedule is known.

Information

Aims, contents and method of the course

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

Assessment and permitted materials

grading: written exam. An optional mid.-term exam can be offered in November.

Minimum requirements and assessment criteria

Goals: Basic concepts of electronic structure and nuclear motion of atoms and molecules.

Examination topics

Reading list

B.H.Brandsden and C.J.Joachain "Physics of Atoms and Molecules"; F.Jensen "Introduction to Computational Chemistry"

Association in the course directory

Last modified: We 19.08.2020 08:06