Rostock 2019 – scientific programme

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MO: Fachverband Molekülphysik

MO 18: Posters 2: Time Resolved Spectroscopy

MO 18.3: Poster

Wednesday, March 13, 2019, 16:15–18:15, S Foyer LLM

Spin-flip dynamics in transition metal complexes triggered by soft X-ray light — •Vladislav Kochetov, Huihui Wang, and Sergei Bokarev — Institut für Physik, Universität Rostock, 18059 Rostock

The prominent development of intense X-ray laser technologies stimulates theoretical studies of phenomena occurring at ultra-short timescales. Time-resolved experiments revealing the energy and charge transfer effects in molecular systems are of great importance. Here we present the investigation of spin-flip dynamics of an iron complex triggered by short X-ray pulses. The process of core excitation and consecutive changes in spin populations are simulated and analyzed in terms of density matrix within the time-dependent restricted active space configuration interaction theory. Calculations take into account the nuclear motion as a vibrational bath and Auger decay via quantum master equation in the Markov approximation. The detailed analysis of spin population distributions evolving during the first femtoseconds after excitation is presented and the role of electron correlation in the spin-flip process is discussed in the current work. Also, the influence of different ligands and various pulse characteristics on the initiated dynamics is demonstrated suggesting the design of possible experiments and applications in spintronics.