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This work presents the first steps to modelling synthetic rovibrationalspectra for all molecules of astrophysical interest using a new approachimplemented in the Prometheus code. The goal is to create a new comprehensivesource of first-principles molecular spectra, thus bridging the gap for missingdata to help drive future high-resolution studies. Our primary applicationdomain is for molecules identified as signatures of life in planetaryatmospheres (biosignatures), but our approach is general and can be applied toother systems. In this work we evaluate the accuracy of our method by studyingfour diatomic molecules H$_2$, O$_2$, N$_2$ and CO, all of which havewell-known spectra. Prometheus uses the Transition-Optimised Shifted Hermite(TOSH) theory to account for anharmonicity for the fundamental $\nu=0\rightarrow \nu=1$ band, along with thermal profile modeling for the rotationaltransitions. To this end, we expand TOSH theory to enable the modeling ofrotational constants. We show that our simple model achieves results that are abetter approximation of the real spectra than those produced through a harmonicapproach. We compare our results with high-resolution HITRAN and ExoMolspectral data. We find that modelling accuracy tends to diminish forrovibrational transition away from the band origin, thus highlighting the needfor the theory to be further adapted.

A Large-scale Approach to Modelling Molecular Biosignatures: The Diatomics