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Efficient and automated ab initito calculation of rovibrational infrarad spectra for medium sized molecules

Presentation #102.159 in the session Poster Session.

Published onJun 20, 2022
Efficient and automated ab initito calculation of rovibrational infrarad spectra for medium sized molecules

We are presenting an efficient way to simulate ab initio infrared spectra for medium sized molecules. The rovibrational spectra are calculated in a black box manner, meaning that it runs fully automated without any precalculations in other programs necessary (like potential energy surfaces or partition functions) and it uses simple input files. It also allows for the simulation in high temperature environments, with hot bands and Voigt profile broadening. Furthermore, the spectra can be calculated for different isotopic compositions without recalculating the potential energy surface. Exemplary use cases are: 1. The simulation of rare or untypical trace gases in exoplanet atmospheres for which neither experimental nor theoretical data exist. 2. Study of the isotopic composition ratios for a measured spectrum. In early publications we benchmarked our program with four atomic molecules against existing experimental results and other theory groups. More recent studies analysed six atomic molecules like for example Ketenimine. In the near future we aim for 10–12 atomic molecules.

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