Erlangen 2018 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 11: Theoretical Approaches
MO 11.1: Vortrag
Dienstag, 6. März 2018, 14:00–14:15, PA 1.150
Ab initio molecular dynamics of thiophene and its smaller oligomers: The interplay of internal conversion and intersystem crossing — •Thomas Schnappinger1, Patrick Kölle1, Marco Marazzi2, Antonio Monari2, Leticia González3, and Regina de Vivie-Riedle1 — 1Department Chemie, Ludwig-Maximilians-Universität München — 2TMS, SRSMC, Université de Lorraine-Nancy — 3Institut für Theoretische Chemie, Universität Wien
Regarding their remarkable intrinsic properties thiophene derivatives and their oligomers are promising candidates of organic materials for technological applications for example as solar cells and light emitting diodes. A deeper understanding of the initial processes after photoexcitation and the subsequent relaxation mechanisms of oligothiophenes is a essential part to improve the performance of thiophene-based applications.
In this work we have investigated the relaxation processes after photoexcitation of thiophene, 2-2'-bithiophene and 2,2':5',2''-terthiophene. Using the SHARC ab initio surface-hopping algorithm in combination with the complete active space self-consistent field method and the time-dependent density functional theory we were able to simulation the whole relaxation including singlet and triplet states. After excitation fast ring-opening is leading the system to a degeneracy of singlet and triplet states. This situation enables fast intersystem crossing (ISC) and internal conversion (IC). The simulated relaxation pathway and the calculated time constants are in agreement with experiment.