270059 VO Theoretical Chemistry (2009W)
Labels
Di, 9:15-10:45, HS II, Fr,9:15-10:45, HS I
Die Vorlesung beginnt bereits am 2. Oktober 2009.
Die Vorlesung beginnt bereits am 2. Oktober 2009.
Details
Information
Aims, contents and method of the course
Assessment and permitted materials
Beurteilung: Schriftliche Endpruefung, optionale Zwischenpruefung
Minimum requirements and assessment criteria
Goals: Basic concepts of electronic structure and nuclear motion of atoms and molecules.
Examination topics
Grading: Written exam. An optional mid-term exam can be offered in November.
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: Fr 31.08.2018 08:55
2. Many electron atoms: Model of independent particles, Coulomb- and Exchange term;
bosons and fermions, antisymmetry of the wave function, Pauli principle.
3. Periodic table: Aufbau principle, Russel-Saunders coupling, jj-coupling, Hund's rule.
4. Separation of electronic and nuclear motion: Born-Oppenheimer approximation,
potential curves, Hellmann-Feynman theorem, Electrostatic theorem, Frank-Condon
principle
5. Electronic structure of diatomic molecules: MO-Methode, dissociation, covalent
and ionic bond, vibrational states.
6. Electronic structure of polyatomic molecules: Hartree-Fock, Density functional
and semiempirical methods; basis set expansion.
7. Force fields and molecular mechanics.
8. Molecular dynamics and computer simulation
9. Configuration interactions and electron correlation
10. Qualitative orbital theory: localized and hybrid orbitals, Woodward-Hoffmann and
Walsh rules