Calculation of rovibrational line intensities within vibrational configuration interaction (VCI) theory

• Applicant: Professor Dr. Guntram Rauhut
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 323318492

Due to the discovery of exoplanets astrochemistry moved into the awareness of the public and thus spectroscopic investigations on small molecules experienced a renaissance within the last decade. These studies are accompanied by quantum chemical simulations, which provide substantial insight into the physics of these systems and which allow to analyze the rather complex spectra. Within the previous project a new ab initio program for an automated calculation of rovibrational infrared and Raman spectra based on VSCF/VCI theory and the Watson Hamiltonian has been developed, which allows for the accurate calculation of rovibrational spectra in an almost black-box type fashion. However, this program has not yet fully been optimized with respect to automatization and efficiency and lacks some desirable features as for example the calculation of hot bands. These topics and the investigation of challenging molecules are subject of this renewal proposal.

• DFG Programme: Research Grants