The use of quartic force fields in the prediction of fundamental vibrational frequencies and spectroscopic constants has given valuable insights into interstellar and atmospheric spectra where the newest generation of space telescopes is generating tremendous amounts of unresolved data.  Coupled cluster-based quartic force fields, vibrational perturbation theory and vibrational configuration interaction theory, dipole surfaces, and simulated spectra have recently been employed to analyze various molecules.  Examples of interesting interstellar and atmospheric molecules examined include 1 3A' HCN and HCO+; the cis- and trans-HOCO radicals, anions, and trans cation; the cis- and trans-HSCO/HOCS radicals and cations; SO2 and CO2; the potential interstellar anion, CH2CN-, which may play a role in the diffuse interstellar bands; and many others.  The data generated by these methods helps to sort out a few of the unwanted interstellar spectral weeds and attempts to assist in the discovery of a few of the interstellar spectral flowers.

Quartic force fields and dipole surfaces for accurate computational rovibrational reference data for interstellar studies

245th National Meeting (2013)

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