BACKGROUND
Novel chemical processes in the gas phase are essential for the energy transition, particularly in the utilisation and combustion of renewable fuels such as hydrogen and ammonia and in the sustainable production of chemical base materials using catalysis. The investigation and optimisation of these processes must be carried out using non-contact measurement technology so as not to interfere with the reactions. Raman spectroscopy is ideally suited for this, as it enables the detection of all relevant species concentrations as well as temperature in spatial and temporal dimensions. Knowledge of the shape, temperature and pressure dependence of the Raman spectra is essential for analysing experimental data. This is possible by means of quantum mechanical simulation of the spectra.
