Project I - Understanding environmental effects on molecules – step by step
Quantum chemistry is best at calculating isolated molecules at 0 K. Chemists like to study them with some thermal excitation, embedded in a solvent. We aim to provide bridges between these two worlds. Supersonic jet spectroscopy offers rigorous answers for well-defined partial problems such as stepwise solvation and mode-selective thermal excitation. In this project, interesting model systems are put under spectroscopic scrutiny by adding weak solvent perturbations and by exciting selected vibrational modes. Weak hydrogen bonding, vibrational mode coupling and shock heating will be explored to tame the complexity of environmentally influenced molecules and to benchmark both electronic structure and nuclear dynamics theory.