Quantum Mechanics of Molecular Systems
Module PH2165
Module version of SS 2013
There are historic module descriptions of this module. A module description is valid until replaced by a newer one.
Whether the module’s courses are offered during a specific semester is listed in the section Courses, Learning and Teaching Methods and Literature below.
| available module versions | ||||||
|---|---|---|---|---|---|---|
| WS 2022/3 | WS 2021/2 | WS 2020/1 | WS 2019/20 | WS 2018/9 | WS 2017/8 | SS 2013 |
Basic Information
PH2165 is a semester module in German or English language at Master’s level which is offered irregular.
This Module is included in the following catalogues within the study programs in physics.
- Specific catalogue of special courses for Biophysics
- Complementary catalogue of special courses for condensed matter physics
- Complementary catalogue of special courses for nuclear, particle, and astrophysics
- Complementary catalogue of special courses for Applied and Engineering Physics
- Specialization Modules in Elite-Master Program Theoretical and Mathematical Physics (TMP)
If not stated otherwise for export to a non-physics program the student workload is given in the following table.
| Total workload | Contact hours | Credits (ECTS) |
|---|---|---|
| 150 h | 75 h | 5 CP |
Responsible coordinator of the module PH2165 in the version of SS 2013 was Philipp Scherer.
Content, Learning Outcome and Preconditions
Content
Schrödinger equation and wavefunctions
particle in a box
harmonic oscillator
anharmonic corrections
rigid rotor
molecular states
Born-Oppenheimer approximation
Slater-determinants
electron structure calculations for molecular systems (LCAO-MO)
electron-vibration coupling
transitions between states,
semiclassical curve crossing
Landau-Zener model
time dependent perturbation theory
Fermi's golden rule
optical transitions
Learning Outcome
After participating, the students are able to apply simple quantum mechanical models to molecular systems to analyse molecular states and transitions.
They are able
- to describe Pi-electron systems of molecules with conjugated double bonds within the free electron model
- to formulate the Hamiltonian of a harmonic oscillator with ladder operators and to solve the time independent Schrödinger equation
- describe anharmonic effects with perturbation theory
- determine localized wave packets which solve the time dependent Schrödinger equation for free particles and particles in a harmonic potential
- to formulate the Hamiltonian of a molecular system and to apply the Born-Oppenheimer approximation to separate the motion of electrons and nuclei
- to describe the ground state of a many electron system with a Slater determinant
- to describe modern electron structure methods
- to apply the quasiclassical approximation to molecular transitions and to derive the Landau Zener rate expression with perturbation theory
- to derive the rate expression for molecular transitions into a continuum of final states and to apply it to optical transitions
- to interpret optical spectra of larger molecules on the basis of electron-vibration coupling
Preconditions
basic quantum mechanics
Courses, Learning and Teaching Methods and Literature
Courses and Schedule
| Type | SWS | Title | Lecturer(s) | Dates | Links |
|---|---|---|---|---|---|
| VO | 2 | Quantum Mechanics of Molecular Systems | Scherer, P. |
Thu, 10:00–12:00, PH 2271 |
eLearning documents |
| UE | 2 | Exercise to Quantum Mechanics of Molecular Systems | Scherer, P. |
Learning and Teaching Methods
lecture-style mediation of knowledge
interactive applets visualizing functional dependencies (individual sudies)
extra materials for more details (individual studies)
Media
blackboard
laptop/projector
lecture notes
Java applets
extra material (additional notes)
Literature
P.O.J. Scherer, S.F. Fischer Theoretical Molecular Biophysics
Haken, Wolf Molekülphysik und Quantenchemie
Schwabl, quantum mechanics
lecture notes
Module Exam
Description of exams and course work
There will be an oral exam of 25 minutes duration. Therein the achievement of the competencies given in section learning outcome is tested exemplarily at least to the given cognition level using comprehension questions and sample calculations.
For example an assignment in the exam might be:
- to describe Pi-electron systems of molecules with conjugated double bonds within the free electron model
- formulate the Hamiltonian of a harmonic oscillator with ladder operators and to solve the time independent Schrödinger equation
- describe anharmonic effects with perturbation theory
- determine localized wave packets which solve the time dependent Schrödinger equation for free particles and particles in a harmonic potential
- formulate the Hamiltonian of a molecular system and to apply the Born-Oppenheimer approximation
- describe the ground state wavefunction of a many electron system
- describe modern electron structure methods
- apply the semiclassical approximation to molecular transitions and derive the Landau Zener rate expression with perturbation theory
- derive the rate expression for molecular transitions into a continuum of final states and apply it to optical transitions
- interpret optical spectra of larger molecules on the basis of electron-vibration coupling
Exam Repetition
The exam may be repeated at the end of the semester.
Current exam dates
Currently TUMonline lists the following exam dates. In addition to the general information above please refer to the current information given during the course.
| Title | |||
|---|---|---|---|
| Time | Location | Info | Registration |
| Exam in Quantum Mechanics of Molecular Systems | |||
| Mon, 2024-02-05 till 23:55 | Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin vor 23.03.2024. // Dummy date. Contact examiner for individual appointment. Registration for exam date before 2024-Mar-23. | till 2024-01-15 (cancelation of registration till 2024-02-04) | |
| Mon, 2024-03-25 till 23:55 | Dummy-Termin. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin zwischen 25.03.2024 und 20.04.2024. // Dummy date. Contact examiner for individual appointment. Registration for exam date between 2024-Mar-25 and 2024-Apr-20. | till 2024-03-24 | |