Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 107: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods

CPP 107.7: Vortrag

Freitag, 20. März 2020, 11:30–11:45, ZEU 255

Improved virtual orbitals for the calculation of X-ray absorption spectra for organic molecules — •Rolf Würdemann1 and Michael Walter2,31reiburger Materialforschungszentrum, Freiburg, Germany — 2Freiburger Zentrum für interaktive Werkstoffe und bioinspirierte Technologien, Freiburg, Germany — 3Fraunhofer-Institut für Werkstoffmechanik, Freiburg, Germany

X-ray absorption spectroscopy (XAS) is an element specific local probe used for the analysis of materials. One way to compare and interpret experimentally measured spectra is to perform ab initio calculations of XAS spectra for molecules in given geometries. By this different isomers can be distinguished and a deeper understanding of the bonding situation can be gained.

Common ways to calculate XAS spectra by density functional theory (DFT) either utilize fractional charges in the frozen cores or restrict the state-space of linear time-dependent DFT. In our contribution we examine the possibility to utilize the combination of range-separated functionals (RSF) with Huzingas improved virtual orbitals to calculate XAS spectra. This combination has been successful in the calculation of charge transfer excitations[1].

[1] Würdemann, R. and Walter, M., J. Chem. Theory Comput. 2018, 14, 7, 3667-3676

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