Spectroscopic Analysis Science Case
A highly useful quantum chemical Science case is the so-called spectroscopic analysis. After a first geometry optimization of the desired molecule several further simulations are performed which serve for a spectroscopic analysis. Chemists describe this in a rather complex workflow, which comprises a multitude of consecutive and subsequent steps. First of all, the geometry of the desired molecules needs to be energetically optimized. In real-life most inorganic chemists look at molecules which possess at least 50-200 atoms. A quantum chemist wants to explore the spectroscopic properties of such molecules. This can be on the one hand the vibrations of the molecule (IR and Raman frequencies) and on the other hand UV/Vis spectra of such a molecule. The vibrations require a so-called frequency calculation. In case of only positive vibrations, the molecule geometry represents a true minimum. UV/Vis spectra with good accordance to experimental data are obtained by time-dependent density functional theory calculations (TD-DFT).
The spectroscopic analysis of selected molecules allows a better interpretation of experimental spectroscopic data and helps to an identification of highly reactive chemical species. The species can then be further developed towards sustainable catalysis.
- S. Herres-Pawlis, A. Hoffmann, S. Gesing, J. Krüger, A. Balasko, P. Kacsuk, R. Grunzke, G. Birkenheuer, L. Packschies, User-Friendly Workflows in Quantum Chemistry, CEUR Workshop Proceedings 2013, 993, Paper 14.
- S. Herres-Pawlis, A. Hoffmann, A. Balasko, P. Kacsuk, G. Birkenheuer, A. Brinkmann, L. de la Garza, J. Krüger, S. Gesing , R. Grunzke, G. Terstyansky, N. Weingarten, Quantum chemical metaworkflows in MoSGrid, Concurrency Computat.: Pract. Exper. 2014, in print.
- A. Hoffmann, R. Grunzke, S. Herres-Pawlis, Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes, J. Comp. Chem. 2014, doi: 10.1002/jcc.23706.