Quantum chemical rovibrational characterization of astrochemically relevant complex organic molecules

• Applicant: Professor Dr. Guntram Rauhut
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 511613574

The discovery of new molecules in the interstellar medium (ISM) is a field of active research. However, only those molecules can be detected, whose spectroscopic fingerprint is known beforehand. Therefore accurate (ro)vibrational infrared spectra are needed, which may serve as reference in astrochemical studies. These can be obtained from lab experiments or high-level quantum chemical calculations. Within the group of the PI a new first principles program has been developed, which allows for an accurate calculation of rotational and rovibrational infrared spectra for systems of up to about twelve atoms. This is the regime of complex organic molecules (COM). A series of sulfur containing molecules, which have not yet been detected in the ISM, but whose oxygen containing analogs are well-known, is suggested as a list of possible candidates, for which accurate simulations of the infrared spectra shall be performed. These are supposed to guide detections to come. The underlying quantum chemical calculations are fairly demanding, but feasible within the time frame of a PhD project.

• DFG Programme: Research Grants