The research is aimed at developing and applying methods for the prediction, analysis, and understanding of high-resolution molecular spectroscopy experiments.
Energy cluster formation
For the triatomic molecule H2Se at large values of the quantum numbers J and Ka, the rotation-vibration energies form sets of four, almost degenerate levels, so-called four-fold clusters. Realistic quantum mechanical calculations have shown that the molecules H2S, H2Te and H2Po exhibit similar effects..
The research on molecular symmetry is mostly concerned with the application of the molecular symmetry group. . The elements of this group are permutations of nuclei or permutations of nuclei in conjunction with spatial inversion.
Simulation of rovibronic spectra for small molecules
In order to assist the investigations of, for instance, interstellar space, the outer layers of cool stars, and the higher layers of the terrestrial atmosphere by remote sensing experiments (such as radio astronomy), we are carrying out simulations of the rovibronic spectra of small molecules that are present, or could be present, in space and/or in the atmosphere.
The Renner effect
We investigate the effects of electronic orbital and spin angular momentum on the spectra of triatomic molecules These effects are generally known as the Renner effect.
Quasi-bound molecular states
We have implemented the stabilisation method by Mandelshtam, Taylor und Mitarbeiter and co-workers in order to calculate the quasi-bound states of a triatomic molecule. The resulting program has been applied for 1B2 ozone and for the electronic ground state of H2O++.
Theoretical calculations of the properties of solids
In collaboration with Professor Udai Pratap Verma, Jiwaji University, Gwalior, India, we have initiated a project on the theoretical description of various solids, in particular semiconductors.