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Quantum Chemistry


Quantum-chemical investigations


The research that we propose to undertake is primarily aimed at developing the chemistry of highly oxidized species. The dominate emphasis will be on matrix-isolation spectroscopy, fluorine chemistry and quantum-chemical calculations and can be summarized as “Computer Aided Synthesis of New Species”.

Accordingly to the above mentioned guideline we investigate thermochemical and kinetic stabilities of highly oxidized molecules or intermediates by state-of-the-art quantum-chemical calculations. Based on these calculations, possible candidates will be chosen for the proposed matrix-isolation experiments.

As matrix-isolation techniques uses mainly IR and Raman spectrsocopy the calculation of accurate molecular properties (harmonic, anharmonic frequencies, isotopic shifts) for characterizing the species in question is necessary.


Further topics of interest are:

  • Relativistic effects in atoms and molecules
  • Investigating weak interactions
  • Bonding and electronic-structure analysis
  • Prediction of novel species