Universität Wien
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270059 VU Theoretical Chemistry (2022W)

6.00 ECTS (4.00 SWS), SPL 27 - Chemie
Continuous assessment of course work
ON-SITE
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. 190 participants
Language: German

Lecturers

Classes (iCal) - next class is marked with N

  • Friday 07.10. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 10.10. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 14.10. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 17.10. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 21.10. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 24.10. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 28.10. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 31.10. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 04.11. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 07.11. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 11.11. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 14.11. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 18.11. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 21.11. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 25.11. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 28.11. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 02.12. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 05.12. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 09.12. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 12.12. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 16.12. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 09.01. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 13.01. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 16.01. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 20.01. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 23.01. 11:15 - 12:45 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Friday 27.01. 08:30 - 10:00 Carl Auer v. Welsbach-Hörsaal Chemie Boltzmanngasse 1 HP
  • Monday 30.01. 11:15 - 12:45 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

Several multiple-choice exams and two written exams (probably on December 2nd, 2021, and January 31st, 2022).

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 50% of all possible points from multiple-choice tests 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: Th 27.10.2022 09:50