Molecular Spectroscopy

The vibrational features are analysed in terms of fundamentals, overtones and combination bands; the measurements of the integrated band intensities complete the description of the dipole moment surfaces. From the analysis of the high-resolution spectra the corresponding spectroscopic parameters as well as the line-shape data, are derived. All these studies are supported by accurate ab initio quantum-mechanical calculations.

By means of diffuse reflectance infrared spectra (DRIFT) information and data about the adsorbate-substrate complexes are obtained. These studies are supported by ab initio calculations. 

Different quantum chemical approaches provide information about relative energies of conformers, vibrational features, protonation sites, gas phase acidity, etc.