Theoretische Molekülphysik
Instructors: Dr. Konstantin GaulShortname: 08.128.7032
Course No.: 08.128.7032
Course Type: Vorlesung
Requirements / organisational issues
This lecture will be adjusted to the specific interest of participating students. There are no specific requirements.If you have questions regarding the lecture please contact konstantin.gaul@uni-mainz.de.
Recommended reading list
P. Atkins, R. Friedman, Molecular Quantum Mechanics, 5th edition, Oxford University Pres Inc., New York, 2010.W. Kutzelnigg, Einführung in die Theoretische Chemie, Wiley, 2002
I. Levine, Quantum Chemistry, Prentice Hall, 2000
A. Szabo, Neil S. Ostlund, Modern Quantum Chemistry, Dover, 1996
T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic-Structure Theory Wiley, 2013
P. R. Bunker, P. Jensen Molecular Symmetry and Spectroscopy, 2nd edition, NRC CNRC, Canada, 2006.
Contents
In this course the quantum mechanical description of molecules will be discussed.Students who participated in the lecture will become familiar with the key concepts and methods of theoretical molecular physics, and learn how to apply them to modern problems in the field.
The preliminary schedule of contents is as follows:
0. The chemical bond and its relevance to modern problems in physics
1. Molecular Hamiltonian
2. The Born-Oppenheimer approximation and beyond.
a) Coordinate transformations
b) Adiabatic and non-adiabatic corrections (vibronic couplings)
c) Nuclear motion in reduced internal coordinates
3. Molecular symmetry
a) Basics of group theory
b) Point groups vs. molecular symmetry group & tunneling effects
4. Introduction to electronic structure theory
a) Single particle approximation and molecular orbital theory
b) Exact many-body wavefunction and electron correlation
c) The Hartree-Fock approximation
d) Density functional theory
e) Post-HF methods: configuration interaction, coupled cluster, many body perturbation theory
5. Advanced topics in quantum chemistry
(According to your interests: e.g. relativistic effects, NMR and EPR spectroscopy, electronic excitations)
6. Practical applications of quantum chemistry (software overview)
Dates
| Date (Day of the week) | Time | Location |
|---|---|---|
| 10/30/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 11/06/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 11/13/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 11/20/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 11/27/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 12/04/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 12/11/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 12/18/2025 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 01/08/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 01/15/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 01/22/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 01/29/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 02/05/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |
| 02/12/2026 (Thursday) | 10:15 - 11:45 | 05 127 Lorentz-Raum 2412 - Neubau Physik |