Mainz 2017 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MO: Fachverband Molekülphysik
MO 13: Probing Vibrations
MO 13.4: Talk
Thursday, March 9, 2017, 12:00–12:15, N 6
Effects of fractional charges on vibrational shifts of IR and Raman-active modes using Density Functional Theory — •Reyhaneh Ghassemizadeh1 and Michael Walter1,2 — 1Institute of Physics, University of Freiburg, 79104 Freiburg, Germany — 2Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT), 79110 Freiburg, Germany
Organic molecules, such as polycyclic carbohydrates, are promising for future use in a new generation of solar cells. To investigate electronic structure and charge transfer characteristics of these molecules, we apply (Time-dependent) Density Functional Theory (TD-DFT).
In this work we focus on interactions between charge carriers and molecular vibrations in different carbon-based molecules with various intramolecular symmetries. Due to addition of fractional charges, our studies indicate, that vibrational frequencies ω (q) are changing compared to the natural species. We present the dependency of vibrational shifts of IR- or Raman-active modes on added fractional charges. An outlook about Raman-active vibrational shifts as finger print of charge transfer in donor-acceptor complexes in a common study with experimental collaborators is given.