Hannover 2016 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 18: The Modelling of Molecular Dynamics
MO 18.7: Vortrag
Donnerstag, 3. März 2016, 16:00–16:15, f142
Resonant inelastic X-ray Scattering (RIXS) Studies of Hydrogen-Bonded Cyano-Groups at the Nitrogen K-edge — •Abid Hussain1, S. Schreck4, P. Wernet4, A. Fhlisch4, O. Vendrell2, and Nils Huse1,3 — 1MPSD,CFEL, Luruper Chaussee 149, 22761 Hamburg, Germany — 2CFEL, DESY Notkestraße 85, 22607 Hamburg, Germany. — 3INF, University of Hamburg, Jungiusstraße 11, 20355 Hamburg, Germany. — 4Institute for Methods and Instrumentation in Synchrotron Radiation Research, Helmholtz-Zentrum Berlin
To probe the influence of hydrogen bonding on the electronic structure of the nitrogen atoms in cyano-groups, acetonitrile and acetonitrile-water mixtures have been investigated using X-ray absorption spectroscopy and Resonant Inelastic X-ray Scattering (RIXS). We employed first principles restricted active space self-consistent field (RASSCF) calculations in order to interpret experimental electronic structure probes via nitrogen core-level transitions. In the current study, we elucidate with highest chemical specificity the relative involvement of different molecular orbitals (MO). These calculations give explicit access to each electronic state with the extracted information allowing to assign the dominant transitions in the X-ray absorption spectrum, and unearthing the electronic character of every final valence excitation resulting from RIXS at a specific incident photon energy. Our theoretical results are in very good agreement with experimental spectra, highlighting the sensitivity of RIXS even for weak interactions.