Berlin 2014 – scientific programme

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MO: Fachverband Molekülphysik

MO 20: Electronic Spectroscopy 2

MO 20.5: Talk

Thursday, March 20, 2014, 17:30–17:45, BEBEL SR144

Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study — •Nicholas Engel¹, Sergey I. Bokarev², Edlira Suljoti¹, Raul Garcia-Diez¹, Kathin M. Lange¹, Kaan Atak¹, Ronny Golnak¹, Alexander Kothe¹, Marcus Dantz¹, Oliver Kühn², and Emad F. Aziz¹ — ¹Joint Ultrafast Dynamics Lab in Solutions and at Interfaces at Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Straße 14, 12489 Berlin and Freie Universität Berlin, Department of Physics, Arnimallee 14, 14195 Berlin — ²Institut für Physik, Universität Rostock, Universitätsplatz 3, 18055 Rostock

Exploiting the recently developed micro-jet technique enables to investigate liquid phase samples with the use of soft X-ray spectroscopy. Here, resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first principles restricted active space self-consistent field (RASSCF) calculations for a systematic investigation of the nature of the chemical bond in potassium ferrocyanide in aqueous solution. The atom- and site-specific RIXS excitations and the high resolution of the beamline and spectrometer <0.5 eV allow for direct observation of ligand-to-metal (Fe L-edge) and metal-to-ligand (N K-edge) charge transfer bands and thereby evidence for strong σ-donation and π-back-donation. The effects are identified by comparing experimental and simulated spectra related to both the unoccupied and occupied molecular orbitals in solution.