Quantum Mechanics of Molecular Systems
Module PH2165
Module version of WS 2018/9
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 English language at Master’s level which is offered in winter semester.
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 | 60 h | 5 CP |
Responsible coordinator of the module PH2165 in the version of WS 2018/9 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 of Bachelor level
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
The module consists a lecture and exercises.
During the lecture the learning content is presented. Necessary mathematical methods are explained and important theoretical results are derived explicitly. Functional relationships are shown with graphics and computer examples. Theoretical results are compared with experimental data from the literature with the help of computer presentations. After the lecture there is time for discussion.
Numerous problem examples with solutions deepen the learning content in the exercises. Here the mathematical derivations are discussed in more detail and their application is exercised using selected problem examples and calculations. Thus the students are able to explain and apply the learned knowledge on their own.
A series of interactive applets are introduced in the lecture and serve for individual studies visualizing functional relationships and the dependency of the theoretical results on the relevant parameters
additional notes and literature references are provided for further deepening of the learning content
Media
Blackboard, laptop/projector, lecture notes, exercises and examples, Java programs, extra material (additional notes)
Literature
- P.O.J. Scherer & S.F. Fischer: Theoretical Molecular Biophysics, Springer-Verlag, (2017)
- H. Haken & H. Wolf: Molekülphysik und Quantenchemie, Springer-Verlag, (2006)
- F. Schwabl: Quantenmechanik, Springer-Verlag, (2007)
- 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:
- describe the Pi-electron system of a molecule 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
Remarks on associated module exams
The exam for this module can be taken together with the exam to the associated follow-up module PH2187: Elementary Processes in Molecular Systems / Elementare Prozesse in molekularen Systemen after the follwoing semester. In this case you need to register for both exams in the following semester.
Exam Repetition
The exam may be repeated at the end of the semester. There is a possibility to take the exam in the following 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, 2023-07-17 till 23:55 | Dummy-Termin. Lehrveranstaltungen zu diesem Modul waren im WS 2022/3. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin vor 16.09.2023. // Dummy date. Courses to this module were in WS 2022/3. Contact examiner for individual appointment. Registration for exam date before 2023-Sep-16. | till 2023-06-30 (cancelation of registration till 2023-07-16) | |
| Mon, 2023-09-18 till 23:55 | Dummy-Termin. Lehrveranstaltungen zu diesem Modul waren im WS 2022/3. Wenden Sie sich zur individuellen Terminvereinbarung an die/den Prüfer(in). Anmeldung für Prüfungstermin zwischen 18.09.2023 und 21.10.2023. // Dummy date. Courses to this module were in WS 2022/3. Contact examiner for individual appointment. Registration for exam date between 2023-Sep-18 and 2023-Oct-21. | till 2023-09-17 | |