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Phosphine is now well established as a biosignature, which has risen toprominence with its recent tentative detection on Venus. To follow up thisdiscovery and related future exoplanet biosignature detections, it is importantto spectroscopically detect the presence of phosphorus-bearing atmosphericmolecules that could be involved in the chemical networks producing, destroyingor reacting with phosphine. We start by enumerating phosphorus-bearingmolecules (P-molecules) that could potentially be detected spectroscopically inplanetary atmospheres and collecting all available spectral data. GaseousP-molecules are rare, with speciation information scarce. Very few moleculeshave high accuracy spectral data from experiment or theory; instead, the bestavailable data is from the RASCALL approach and obtained using functional grouptheory. Here, we present a high-throughput approach utilising establishedcomputational quantum chemistry methods (CQC) to produce a database ofapproximate infrared spectra for 958 P-molecules. These data are of interestfor astronomy and astrochemistry (importantly identifying potential ambiguitiesin molecular assignments), improving RASCALL's underlying data, big dataspectral analysis and future machine learning applications. However, this datawill probably not be sufficiently accurate for secure experimental detectionsof specific molecules within complex gaseous mixtures in laboratory orastronomy settings.

Computational Infrared Spectroscopy of 958 Phosphorus-bearing Molecules