The chemistry of the Earth is tied to only a small set of conditions while most of the rest of the Universe is often grossly different from terrestrial circumstances. Consequently, astrochemical experiments can be quite difficult to perform, but quantum chemistry does not suffer the same difficulties. Here, quantum chemistry is applied to the prediction of gas-phase spectroscopy and molecular formation of various “unstable” molecular systems including radicals, cations, and anions. The spectra of seemingly strange species including proton-bound complexes (i.e. OC—H+—CO), noble gas molecules (i.e. ArCH2+, NeON+, & ArOH+), premineral molecules (i.e. Mg2O2 & MgF2), and odd bonding in chalcogen hydrides (H2S—S+) have been produced and even linked with laboratory and astrophysical detections. The applications of these findings stretch from the esoteric of cool and novel chemistry to indicators of early stages of planet formation even to abiotic molecular oxygen synthesis in comets, atmospheres, and the early Earth.

Quantum chemistry & spectroscopy: Match made in the heavens

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.