270164 VO Theoretical Chemistry of Materials (2012W)
for Students of Chemistry and Technology of Materials
Labels
Block Oktober bis Dezember.Di, 9:15-10:45, Joseph-Loschmidt-Hörsaal (HS II), Fr,9:15-10:45, Carl Auer v. Welsbach-Hörsaal (HS I).
Beginn 2.10.2012
Beginn 2.10.2012
Details
Language: German
Examination dates
Lecturers
Classes
Currently no class schedule is known.
Information
Aims, contents and method of the course
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
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.