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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Poster Session 1 (joint session with BP)

CPP 19.9: Poster

Dienstag, 1. April 2014, 09:30–13:00, P1

Femtosecond dynamics of optically excited dicopper complexes — •Andreas Lücke, Martin Rohrmüller, and Wolf Gero Schmidt — Universität Paderborn, Lehrstuhl für Theoretische Physik, Germany

Copper proteins are of particular interest as they are crucial for biological functions like oxygen transport or cellular respiration [1]. Here we focus on bis-(µ-oxo)dicopper model complexes that contain a [Cu₂O₂]²⁺ core. By means of comparison to results of many-body perturbation theory, i.e. quasiparticle calculations within the GW approximation and subsequent solution of the Bethe-Salpeter equation, it is shown that time-dependent density-functional theory (TDDFT) within the adiabatic approximation reliably describes the molecular optical response of the molecules [2]. Based on this finding, real-time TDDFT is used to explore the molecular electron dynamics in response to the optical excitation. Thereby the time-dependent Kohn Sham equations are solved to describe the electron relaxation on the femtosecond timescale.

[1] E. A. Lewis and W. B. Tolman, Chem. Rev. 2004, 104, 1047-1076

[2] M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, J. Comp. Chem. 2013, 34, 1035-1045