Computational Molecular Spectroscopy for Astrochemistry and Beyond

Abstract

All computational chemists are not the same; obvious but what makes the McKemmish Group at UNSW unique? In brief, spectroscopy, astrochemistry, quantum chemists and data science (for chemists).

In more detail, one of our key motivations is to predict spectral data that is useful, often for characterising astrophysical environments. Sometimes this means ultra-high accuracy sub-cm-1 predictions of rovibronic spectra of weird diatomics like TiO, using all the experimental data we can find.  Other times, this means producing approximate data for thousands of molecules to identify strong absorbers and molecules that will be difficult to distinguish astrophysically as well as trying to recreate organic chemistry infrared functional group tables.

We are quantum chemists interested in high-accuracy methods for small molecules and huge fans of thorough benchmarking. Like all quantum chemists, we will get upset when you use B3LYP without a good justification, but we specialise in also getting upset when you use 6-311++G** and reminding you that NMR properties depend on core electrons so you need a specialised or very large basis set.

Both the group leader and many of the group are also heavily involved in teaching chemists how to be confident independent investigators who are power users of their computers, and in crafting and delivering scalable opportunities to involve high-school and undergraduate students in the joy of astrochemistry, spectroscopy and research. A particular highlight has been the SciX high-school research experience which has introduced more than 30 students to astrochemistry and more than 300 students to research since its 2019 pilot.