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Vibrational spectroscopy and quantum-chemical modelling of biogeochemical processes

Vibrational spectroscopy:

The processes in the biogeochemical surroundings are significantly affected by the reactions of substances at the interfaces between the solid matrix and the aqueous phase. Normally, these reactions are influenced by interactions on a molecular scale. It is therefore necessary to obtain an atomic picture of the interfaces. In this context, a comparison between the "free" molecules and the molecules bound to the soil matrix is very instructive.
Infra-red and Raman spectroscopy are powerful tools to detect these structures and interactions.

 

Quantum Chemistry

Chemistry “in silico“ -> From spectrum to structure

 

Also available from quantum chemical calculations:

  • Structural parameters, like:

    • Distances
    • Angles
    • Dieder angels
    • Size of unit cell
  • Energetic parameters, like:

    • Zero point energies
    • Transition states
    • Reaction pathways
    • Reaction energies
  • Physico-chemical parameters, like:

    • Dipole moments
    • Molecular orbitals
    • Atomic charges

 
Contact :

Dr. Hans Lewandowski
Tel. : ++49 2461 61 4047
E-mail: h.lewandowski@fz-juelich.de


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