Objective
A special method of calculation and interpretation of the IR spectra of surface organometallic fragments will be developed. This will enable the theoretical investigation and accurate modelling of IR spectra of the molecule near the surface.
General methods of calculation of the vibrational states previously developed for large molecules and crystals will be taken into account. One very important element will be a new technique for the calculation of intensities of bands in the infrared range for molecule-surface systems. It will also be possible to visualise molecular vibrations (normal modes) when molecules are in contact with the surface.
In parallel with the theoretical investigations, the experimental investigation of infrared spectra of molecules near surface solids will be performed. An accurate and simple means of calculating infrared spectra of surface organometallic fragments would be a great advantage in the structure/reactivity relationships of heterogeneous catalysis.
Call for proposal
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69616 Villeurbanne
France