Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.4: Talk

Tuesday, March 24, 2015, 12:00–12:15, PH/HS1

Multi-Reference Theoretical Approach to Photoelectron Spectroscopy — •Gilbert Grell, Sergey I. Bokarev, and Oliver Kühn — Institut für Physik, Universität Rostock, Universitätsplatz 3, D-18055 Rostock, Germany

The L-edge X-ray photoelectron and Auger spectroscopy is a powerful tool for investigating the local electronic structure of transition metal compounds in condensed and gaseous phases. The assignment and analysis of the results obtained for transition metal ions in solution [1] requires high-quality theoretical methods.

Here, we utilize the multi-reference Restricted Active Space SCF (RASSCF) method together with state interaction (RASSI) for spin-orbit coupling [2], implemented in the MOLCAS program package to obtain high quality wave functions. On this basis, XPS matrix elements are calculated using a Dyson orbital approach [3]. Applications will be presented for aqueous transition metal ions surrounded by the first solvation shell.

1. R. Seidel et al. J. Am. Chem. Soc. 134, 1600 (2012), S. Thürmer et al. J. Am. Chem. Soc. 133, 12528 (2011)

2. P. A. Malmquist et. al. Chem. Phys Lett. 357, 230 (2002)

3. C. Melania Oana et. al. J. Chem. Phys. 127, 234106 (2007)