Elementare Prozesse in molekularen Systemen

What it is about

In this module you will learn to describe elementary electronic, energetic and protonic processes in molecular systems on a quantum-mechanical basis. At the end you will be able to qualitatively and quantitatively analyze transition processes (radiative and non-radiative), energy transfer, electron- and proton-transfer as well as factors such as reorganization and disorder.

What you will be able to do

• Name elementary processes and represent them in a Jablonski diagram
• Describe reorganization for electronic transitions with displaced harmonic oscillators
• Apply Fermi's Golden Rule to molecular transitions
• Formulate transition rates with correlation functions
• Explain the influence of statistical energy fluctuations and the connection to line shapes
• Apply models for energy transfer, electron transfer and proton transfer
• Interpret optical spectra of dimers and aggregates and analyze excitonic structure
• Describe the influence of disorder and causes of narrow absorption bands
• Explain Förster model and its distance- and spectral-overlap-dependence
• Derive the relationship between reorganization energy, activation energy and Marcus rate law
• Explain the superexchange mechanism and apply it to charge transfer in DNA
• Apply double Born-Oppenheimer approximation to molecular systems
• Formulate rates for nonadiabatic proton transfer analogously to electron transfer

What the module consists of

• VorlesungMathematical methods and derivations, visualization with graphics and example programs, comparison with experimental results, discussion
• ÜbungDetailed discussion of derivations and application to examples, practice in independent application

Teaching method

• VorlesungExplanation of mathematical methods, derivations and illustration of functional relationships
• Visualisierungen/AppletsGraphical representation and interactive examination of parameter dependencies
• ÜbungsaufgabenDeepening through example calculations and discussion for independent application
• Zusatzmaterial (Skript, Programme, Literaturverweise)Further deepening and self-study