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Spectroscopy and DataScience Research group PD. Dr. Georg Mellau

Unraveling the internal dynamics of small molecules using high-resolution spectroscopy and physical informatics

For the physical and chemical description of molecules we can use three major models, which describe in very different ways what we understand as the internal structure of a molecule. My major research interests are aimed at the question how can we connect these three different views we have on molecules. To connect physics to quantum chemistry or to directly connect physics with chemistry is necessary to study molecules on an eigenstate level. We have to calculate and interpret the highly excited molecular rovibrational eigenstates and to set up spectroscopic experiments that allow to sample the potential energy surface at such high excitations. My research projects listed below are related to these basic questions of chemistry and physics. As spectroscopy is an important analytical tool, there is an impact of the presented experimental and theoretical results on the analytics of hot chemical objects in astrophysics such as stars and hot extrasolar planets, the analytics of combustion processes etc.
Spectroscopic Characterization of Transition States
Using frequency domain spectroscopy to characterize the transition state of a reacting molecular system.
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Complete experimental sampling of potential energy surfaces of small polyatomic molecules
Spectroscopic experiments that allow for the first time to give a full eigenstate resolved characterization of a polyatomic molecule up to excitation energies typical for chemical reactions
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High resolution hot gas molecular emission FT spectroscopy in far, mid and near infrared
Connect physics with quantum chemistry or chemistry at an eigenstate level
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Theoretical spectroscopy
Understanding the eigenenergies of the transition state
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Chemical analytics of the greenhouse effect and the universe
Accurate and precise laboratory spectroscopy for spectroscopic remote sensing
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Surface Chemistry
Detect directly the vibrations of surface-adsorbed atomic species
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Programs for analysis and simulation of molecular spectra
New concepts how to store and analyze scientific data
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Automated assignment of dense high resolution gas phase spectra using ab initio eigenenergy lists
The first true revolution of the high resolution molecular spectroscopy
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Physical Computer Algebra Systems
Physics and chemistry with Computer Algebra Systems
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