The application of the methods being developed in our group allows for the investigation of interesting molecules and co-operations with other research groups.
We have a long-standing collaboration with Prof. Zeng (Shanghai) concerning the identification of reactive intermediates and unusual molecules, which he was able to trap in matrix isolation experiments (1, 2, 3). Our highly accurate VCI calculations help to assign the peaks in these spectra and thus allow us to pinpoint any isomers or unknown species.
We ourselves conduct calculations of benchmark character, which are of interest to the scientific community as they demonstrate the state-of-the-art in vibrational structure theory (4, 5). Usually we aim at challenging molecules, which can hardly be computed by alternative methods as they show double minimum potentials, large amplitude motions or other difficulties, which prohibit a straightforward calculation.
Thanks to our RVCI program, we can compute high-level microwave and near-infrared spectra, which are of interest in astrochemistry and astrophysics (6). Besides that we have implemented different methods for calculating accurate spectroscopic constants. Our main research interests concern the investigation of complex organic molecules with up to 12 atoms to be observed in the interstellar medium.
Besides these activities we have a number of collaborations focusing on different aspects of rovibrational spectroscopy as, for example, parity violation effects (7).