SKM 2021 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 10: Organic Electronics and Photovoltaics, Electrical and Optical Properties (joint session CPP/KFM)

CPP 10.9: Talk

Thursday, September 30, 2021, 16:00–16:15, H3

Understanding directional charge transfer in a bacterial reaction center: effect of molecular vibrations — •Mario Marques¹ and Linn Leppert^2,1 — ¹Institute of Physics, University of Bayreuth, Bayreuth 95440, Germany — ²MESA+ Institute for Nanotechnology, University of Twente, 7500 AE Enschede, The Netherlands

The primary energy conversion reactions of photosynthesis in purple bacteria occur in the reaction center (RC), a complex structure in which photo-active pigments arranged along two pseudo-symmetric branches mediate excitation and charge transfer. Our previous first-principles calculations of optical excitations in the RC of Rhodobacter sphaeroides indicated that charge transfer occurs along both pigment branches, in contradiction with well-established experimental observations that show charge transfer along only one branch. In this work, we use (time-dependent) density functional theory to investigate the influence of molecular vibrations on the excited states of the main RC pigments of purple bacteria, to unravel their role in the directional charge transfer.