Hannover 2016 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 2: Collisions, Energy transfer and ab initio Modelling
MO 2.4: Vortrag
Montag, 29. Februar 2016, 11:45–12:00, f142
Theoretical Photoelectron Spectroscopy: Unravelling Ultrafast Spin-Crossover Transitions — •Gilbert Grell1, Sergey I. Bokarev1, Saadullah G. Aziz2, and Oliver Kühn1 — 1Universität Rostock, Institut f. Physik, Albert Einstein Straße 23-24, 18059 Rostock, DE — 2King Abdulaziz University, Chemistry Department, Faculty of Science, 21589 Jeddah, Saudi Arabia
Recently, we have demonstrated the ability of the RASSCF/RASSI method together with a Dyson orbital formalism to accurately predict the L-edge photoelectron spectra (PES) of aqueous transition metal complexes [1]. Key features of this methodology are the account for the multiconfigurational character (RASSCF), the inclusion of spin-orbit coupling (RASSI), as well as the accurate numerical evaluation of the PES intensities. This contribution focuses on the application of the protocol to interpret VIS pump / XUV photoelectron probe experiments that regard the spin-crossover (SCO) transitions on [Fe(bpy)3]2+. We will provide a clear understanding of the actual SCO pathway, thus closing the open questions that arise from contradicting experimental results [2-4].
We acknowledge financial support by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah (Grant No. D-003-435), and the DFG (Grant No. KU952/10-1)
[1] Grell et al., J. Chem. Phys. 143, 074104 (2015)
[2] Zhang et al., Nat. 509, 345 (2014)
[3] Auböck and Chergui, Nat. Chem. 7, 629 (2015)
[4] Sousa et al., Chem. Eur. J. 19, 17541 (2013)