Dresden 2011 – scientific programme
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MO: Fachverband Molekülphysik
MO 21: Electronic Spectroscopy I
MO 21.8: Talk
Thursday, March 17, 2011, 12:15–12:30, MER 02
Theoretical study of charge transfer complexes using hybrid functional the vdW correction. — •shahab naghavi1, thomas gruhn1, claudia felser1, katerina medjanik2, gerd schönhense2, ralph rieger3, martin baumgarten3, and klaus müllen3 — 1Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg - Universtität Mainz, Germany — 2Institut für Physik, Johannes Gutenberg - Universtität Mainz, Germany — 3Max-Planck-Institut für Polymerforschung, Mainz, Germany
The electronic structure of the PAHs has been studied with the help of B3LYP hybrid density functionals. Using the ΔSCF method, electron binding energies have been determined which affirm, specify and complement the experiment measured by UPS. The calculated electron affinity (EA) provides a quantitative classification of the donor/acceptor properties of the studied molecules. Some of the strong donor/acceptor molecules are chosen for the further investigation were they formed the π−π complexes as a dimer. Density functional theory (DFT) calculations were carried out to determine the geometric structure of these complexes. For the coronene dimers, the attraction is based on vdW interaction while all other interactions are repulsive. Therefore, the pure DFT calculations provide a purely repulsive interaction. For the charge transfer complexes, DFT calculations provide a minimum one the PES. This attraction cause by Coulomb interactions. However, the attraction based on Coulomb interaction is not the strongest interaction in CTCs.