The Cologne Database for Molecular Spectroscopy is the most important repository of (mostly) rotational spectra for radio-astronomical observations which have been created (mostly) from laboratory data. Quantum-chemical calculations can be useful or even necessary especially for initial assignments of new molecular species, isotopologs, or vibrational states. One important, albeit frequently neglected detail is the calculation of dipole moments necessary for the calculation of intensities. Equilibrium dipole moments are usually sufficient, but vibrational, rotational, or isotopic effects are sometimes needed. Transition dipole moments, not only of fundamental vibrations, are required for molecules observed by rotation-vibration spectroscopy and possibly for excited vibrational states detected in space by radio-astronomical means.<br/>Guessing which new molecular species await detection in the various astronomical environments is very difficult. I will try to provide clues by mentioning recent detections, non- or not yet detections. I will also mention examples of vibrational or isotopic data for which quantum-chemical calculations may be helpful.

Quantum-chemical needs from the viewpoint of the Cologne Database for Molecular Spectroscopy

255th National Meeting (2018)

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