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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: Molecular Electronics and Excited State Properties I

CPP 3.1: Vortrag

Montag, 16. März 2020, 09:30–09:45, ZEU 260

A first principles study of the influence of the protein environment on electronic excitations in a bacterial reaction center — •Sabrina Kroll, Stephan Kümmel, and Linn Leppert — Institute of Physics, University of Bayreuth, 95440 Bayreuth, Germany

The reaction center (RC) lies at the heart of the photosynthetic process of energy transfer, and is strongly conserved across plants, algae and bacteria. The pigment-protein complexes of most RCs are heterodimeric and charge transfer and separation occur along only one of two similar cofactor branches. The mechanism of primary charge transfer in the RC of purple bacteria has been studied in quite some detail. However, many open questions remain, regarding the relationship between the RC’s structure and functionality.

Here, we use the purple bacterium Rh. sphaeroides as a model system for elucidating the effect of the protein environment on electronic excitations in the RC. We explicitly include four Bacteriochlorophylls (BCL), i.e. the special pair dimer and the accessory BCLs in both branches, as well as all amino acids in their vicinity in our first principles time-dependent density functional theory calculations that use an optimally tuned range-separated hybrid. We discuss the effect of systematically including larger parts of the environment on electronic structure and excitations as a first step towards entirely non-empirical calculations of charge transfer in these systems.