Research group Gas phase molecular dynamics
We study how complex molecular systems such as e.g. fullerenes, PAHs, biomolecules, and clusters respond to energetic processing (ion/atom/molecule/photon impact).
A composite image of the M82 galaxy from the Hubble, Spitzer, and Chandra space telescopes. The colors represent different wavelengths
(visible, infrared, X-ray). The infrared emission (in red) is commonly attributed to excited Polycyclic Aromatic Hydrocarbons (PAHs), which are
believed to be omnipresent in space. PAHs have been suggested to be key intermediates in the formation of close-cage-all-carbon molecules
known as fullerenes (C60 and C70) - the largest molecules hitherto identified in space.
Credit: X-ray: NASA/CXC/JHU/D.Strickland; Optical: NASA/ESA/STScI/AURA/The Hubble Heritage Team; IR: NASA/JPL-Caltech/Univ. of AZ
/C. Engelbracht
Group description
We develop and use a wide range of methods and computational tools including, for instance:
- We perform Molecular structure calculations to provide key properties for direct comparisons with experimental results on e.g. inherent molecular and cluster stabilities, and to determine input parameters for e.g. collision and decay models.
- We develop Models to study charge and energy transfer in intermolecular interactions, and intracluster molecular growth processes that are kick-started in interactions with energetic ions/atoms. These include simple electrostatic models as well as molecular dynamics simulations.
- We study molecular and cluster cooling processes with the aid of Quantum chemical approaches and statistical models to study molecular cluster and cooling processes, for instance uni-molecular decay and evaporation of solvent molecules, and vibrational auto detachment.
These computational tools are used to aid in the interpretations of experimental results from e.g. the DESIREE facility at Stockholm University and from the ARIBE facility in Caen, France. Such combined experimental and theoretical studies aim to advance our fundamental understanding on the formation, survival, and destruction of complex molecular systems in e.g. various astrophysical environments.