In order to understand fully the creation of polycyclic aromatic hydrocarbons and other complex carbonaceous molecules, detection of molecular precursors is necessary. Rotational spectroscopy has long-been the workhorse of astronomical molecular detection due to the repeatable observed patterns intrinsic to this method and since ground-based observations are not greatly hindered by atmospheric interference. However, the growth of airborne and space-based telescopes has opened up observations beyond the rotational portion of the electromagnetic spectrum into the infrared and visible regions for the detection of astronomical molecular species. Regardless of the type of transition observed, highly-accurate data for any potentially astronomically correlated molecule must be known. Theoretical chemical computations have demonstrated the ability to produce this data accurately for some time with exceptional accuracies on the order of 1 cm-1 for vibrational transitions and 15 MHz for rotational constants arising recently with state-of-the-art quartic force field (QFF) computations. As such, the rovibrational spectra of new carbonaceous molecules believed to exist in the interstellar medium, circumstellar envelopes, and other astronomically relevant environments can be provided at, presumedly, high-accuracy. This presentation will discuss the work done in this area to produce spectroscopic data and subsequent astrochemical interpretations for c- & l-C2H3+, ArH2+, NeH2+, c- & l-C3H-, and CCOH-, among others.

Computational rovibrational spectroscopy and applications to astrochemistry

249th National Meeting (2015)

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