Universität Wien

270164 VO Theoretical Chemistry of Materials (2013W)

for Students of Chemistry and Technology of Materials

5.00 ECTS (3.00 SWS), SPL 27 - Chemie

Die 9:15-10:45 Joseph-Loschmidt Hörsaal, Fr 9:15-10:45 C. Auer v. Welsbach-Hörsaal.

ACHTUNG! Beginn: 04.10.2013

Details

Language: German

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.

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

Pflichtmodul Grund- und Angleichung

Last modified: Sa 08.07.2023 00:21