Laser Spectroscopy (Henrik G. Kjærgaard)
We use a variety of theoretical and experimental techniques to investigate the importance of small molecules in the gas phase. We use- conventional (IR, NIR, UV-Vis) spectroscopy
- laser photoacoustic spectroscopy (ICL-PAS)
We study and have studied for example
- small hydrated complexes
- intramolecular hydrogen bonding in organic molecules like aromatic alcohols and diols
- vibrational overtone transitions
Computational Spectroscopy (Henrik G. Kjærgaard & Stephan P. A. Sauer)
We calculate UV-Vis, CD, IR, NIR, MW, Raman, ESR, NMR and Mössbauer spectra or spectral parameters and other electromagnetic properties of molecules in order to- assist atmospheric chemists in assessing importance of compounds
- assist synthetic chemists in determining the structure of newly synthetized molecules
- assist bioinorganic chemist in determining the role and position of metal atoms in proteins
- assist spectroscopist in planning and interpreting their experiments
- assist astronomers in assigning spectral lines from interstellar space
- assist material chemists in designing molecules with special optical or magnetic properties
- understand the relations between spectra and molecular structure
We study and have studied for example
- isotope effects in NMR spectra
- how the motion of the nuclei in a molecule influences its NMR spectrum
- the effect of the breakdown of the Born-Oppenheimer approximation and hyperfine interactions on vibration-rotation spectra of diatomic molecules
- NMR spectral parameters of organic molecules
- biomimetic metallorganic complexes and their ESR spectra
- chiral discrimination via NMR spectroscopy
- structure and spectra of heavy metal (Cd, Hg) complexes in proteins
- molecular processes leading to radiation damage of biomolecules
- photodissociation of small molecules
- radiation transfer in the atmosphere by hydrated complexes
Reaction Kinetics and Dynamics (Henrik G. Kjærgaard & Solvejg Jørgensen)
We investigate molecular reactions of atmospheric and biological interest in order to- predict reaction rates
- predict reaction mechanism and possible end products
- predict branching ratio between end products
- predict atmospheric abundance of hydrated complexes in the atmosphere
- understand the day and night time degradation in the atmosphere
We study and have studied for example
- calculate the brancing ratio for the OH-initiated degradation of esters (model biodiesel)
- calculate the rate constant for the OH-initiated degradation of saturated hydrofluorocarbons
- the role of hydrated species in the atmospheric sulfur cycle
- oxidation and nitration of cresol and amino acid
- atmospheric breakdown of isoprene
Theoretical Chemistry (Henrik G. Kjærgaard & Stephan P. A. Sauer)
We develop and test quantum chemical methods and corresponding computer programs for the calculation of molecular spectra with special emphasis on- local mode spectroscopy and the harmonically coupled anharmonic oscillator model
- the effect of the environment on molecular spectra, e.g. the solvent for a molecule in solution or the protein environment of an active site, using continuum solvation and QM/MM approaches
- Møller-Plesset perturbation theory or Coupled Cluster theory based methods like our newest method SOPPA(CC2)
- Born-Oppenheimer-breakdown effects in rotational and vibrational spectra
- development of specialized basis sets for the calculation of NMR and ESR spectra
- benchmarking of Density Functional Theory and wavefunction methods for the calculation of NMR and UV-Vis spectra and other electromagnetic properties
Please send comments and corrections to sauer@kiku.dk