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Project B8: Quantum chemistry for molecular vibrational and electronic transitions at organic interfaces

Principle Investigator: Prof. Dr. Robert Berger (Marburg, Dept. of Chemistry)

Summary

The goal of this project is to obtain with the help of theory a detailed understanding of vibronically excited states of organic molecules at internal interfaces in order to identify general features and major processes that determine nature and behaviour of these states. The vision is to use this insight in the long run to design internal interfaces with desired properties. The focus is on the molecular and vibronic structure of extended π-systems at internal interfaces, the interface determined dynamics of excited states and the overall photophysical kinetics. Key component is the delicate interplay between local singly excited states (Frenkel excitons), charge transfer excited states (charge transfer excitons), interface induced formation of double excita-tions (biexciton formation) and vibrationally assisted transitions between these different electronic states (electron-phonon coupling).
Within this funding period, particular emphasis shall be placed on the theoretical description of interface dependent many-body correlation effects between organic systems. Besides electron correlation in particle-hole excited systems across the organic interface, we will describe the correlation induced formation of two-particle-two-hole excitations and the prediction of spectroscopic signatures thereof.

Project-Related Publications

  1. J. Huh, R. Berger Application of time-independent cumulant expansion to calculation of Franck-Condon profiles for large molecular systems Faraday Discuss. 150, 1638-1647 (2011).
  2. T. A. Isaev, R. Berger Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules Phys. Rev. A 86, 062515 (2012).
  3. M. Klues, T. Breuer, M. Oezehlt, P. Jerabek, K. Hermann, R. Berger, G. Witte Understanding the F 1s NEXAFS Dichroism in Fluorinated Organic Semiconductors J. Phys. Chem. C 120 12693 (2016).

Zuletzt aktualisiert: 16.03.2018 · pfuhlh

 
 
 
Philipps-Universität Marburg

Sonderforschungsbereich 1083, Philipps-Universität Marburg, Renthof 5, 35032 Marburg, Germany
Tel. +49 6421 28-24223, Fax +49 6421 28-24218, E-Mail: info@uni-marburg.de

URL dieser Seite: https://www.uni-marburg.de/sfb1083/projects/B8

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