Universität Wien

270059 VU Theoretical Chemistry (2024W)

6.00 ECTS (4.00 SWS), SPL 27 - Chemie
Continuous assessment of course work
Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

max. 150 participants
Language: German

Lecturers

Classes (iCal) - next class is marked with N

Die Vorlesungen finden Donnerstags und Freitags jeweils von 8:00 - 9:30 Uhr statt.
Die Zwischenprüfung findet höchstwahrscheinlich am Freitag, 29. November 2024 statt. Die Abschlussprüfung findet am 31. Jänner 2025 statt.

  • Thursday 03.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 04.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 10.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 11.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 17.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 18.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 24.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 25.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 31.10. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 07.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 08.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 14.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 15.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 21.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 22.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 28.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 29.11. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 05.12. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 06.12. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 12.12. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 13.12. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 09.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 10.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 16.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 17.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 23.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 24.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Thursday 30.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 31.01. 08:00 - 09:30 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP

Information

Aims, contents and method of the course

This course is held in presence. In addition, there are voluntary, accompanying exercises (270125 UE Voluntary Computational Exercise in Theoretical Chemistry) in which tasks related to the course content are evaluated and discussed.

1. basics of quantum mechanics
1.1 Operators
1.2 Postulates of quantum mechanics
1.3 Schrödinger equation for stationary states
1.4 Time-dependent Schrödinger equation
1.5 Application of the operators

2. angular momentum and hydrogen atom
2.1 Angular momentum operators and their commutators
2.2 Spherical coordinates
2.3 Angular part of hydrogen wave functions
2.4 Radial part of hydrogen wave functions
2.5 electron spin

3. approximation methods
3.1 Atomic units
3.2 Variation methods
3.3 Perturbation theory

4. multi-electron atoms
4.1 Structure of the periodic table
4.2 Hartree product
4.3 Slater determinant
4.4 Electron density
4.5 Effective single electron potential
4.5 Russell-Saunders coupling

5 Molecules and chemical bonding
5.1 The Born-Oppenheimer approximation
5.2 The H2 molecule
5.3 The H2+ molecule
5.4 Diatomic molecules
5.5 Polyatomic molecules

6 Quantum chemical calculation methods
6.1 Hartree-Fock method
6.2 Basis sets
6.3 Correlation methods
6.4 Density functional theory
6.5 Semiempirical methods

7. force fields and molecular dynamics

Assessment and permitted materials

zwei schriftliche Prüfungen (Tentative Prüfungstermine 29. November 2024 und 31. Jänner 2025).

Minimum requirements and assessment criteria

This course is immanent to examinations. Therefore, attendance of 75% of the lecture hours is mandatory to pass the course. Furthermore, at least 60% of all possible points from the assessment center and written exams must be achieved.

Examination topics

All of the course content listed above.

Reading list

D. McQuarrie "Physical Chemistry"
F.Jensen "Introduction to Computational Chemistry"
P. Atkins and R. Friedman "Molecular Quantum Mechanics"

Association in the course directory

BA CH 18a

Last modified: Fr 08.11.2024 11:06