Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Poster Session 1 (joint session with BP)
CPP 19.8: Poster
Dienstag, 1. April 2014, 09:30–13:00, P1
Energetics, optical response and spin structure of µ-η2:η2-peroxo and bis-µ-oxo dicopper model complexes calculated within (TD)DFT and MBPT — •Martin Rohrmüller1, Sonja Herres-Pawlis2, and Wolf Gero Schmidt1 — 1Theoretische Physik, Universität Paderborn, 33098 Paderborn, Germany — 2Department Chemie, Ludwig-Maximilians-Universität München, 81377 München, Germany
Binuclear Cu complexes play an important role in the enzymatic oxidation and are of potential interest for industrial redox processes [1]. However, the physics and chemistry of the corresponding charge transfer mechanism are not yet fully understood. In order to contribute to a microscopic understanding of the charge and structural dynamics in such complexes we focus on the characterisation of the transition of model systems from bis-µ-oxodicopper(III) species (O) to µ-η2:η2-peroxodicopper(II) species (P).
We investigate ground-state as well as excited-state potential energy surfaces, with particular emphasis on the influence of the spin structure. Optical response and electronic excitations are calculated using (Time Dependent) Density Functional Theory and Many Body Perturbation Theory [2]. Based on these findings we use non-adiabatic trajectory surface hopping [3] to tackle the pico second dynamics.
[1] Solomon et al., Chem. Rev. 1996, 96, 2563
[2] M. Rohrmüller et al., J. Comp. Chem. 2013, 34, 1035-1045
[3] M. Barbatti, WIREs Comput Mole Sci, 2011, 1, 620-633