SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Molecular Electronics and Excited State Properties (joint session CPP/TT)

CPP 28.5: Talk

Wednesday, March 29, 2023, 10:30–10:45, GÖR 226

Singlet Fission search in polyacene molecules in gas-phase and on rare-gas clusters using ab initio methods — •Selmane Ferchane and Michael Walter — Institute of Physics, University of Freiburg, Germany

Singlet fission (SF), is a spontaneous photo-excited splitting phenomenon. Where an organic chromophore dimer, converts its singlet exciton into a pair of triplet excitons. A great promise for future photon-to-current conversion of solar energy using organic materials with high efficiency. To get more insight into these processes of SF, we employed different ab initio theories and approaches in our investigation, namely, density functional theory (DFT), TD-DFT, MCTDH, and CASPT2/CASSCF. Since the spatial orientation is crucial to whether the molecule will go SF and the rate of it due to the orbital coupling of both molecules, based on recent studies. We calculate the most favorable orientation of the chromophores with the binding energies in the gas phase and adsorbed on Argon and Neon surfaces. Then we calculate the lowest-lying excited states that contribute to the singlet and triple transition plus the search for the possible conical intersection that crosses the surface potential energies.