High-throughput spectroscopy

Providing Theoretical Guidance for Detection of Origin of Life Molecules in Space

Molecules in space are overwhelming identified through microwave spectroscopy, including the recent claimed detection of phosphine on Venus. To detect a molecule, however, astronomers need to know its spectrum. Experimental investigations, e.g. by the Medcraft group, are necessary to obtain the desired accuracy in frequency, but are time-consuming and thus the molecules to be investigated need to be carefully prioritized.

In this project, we will use computational quantum chemistry to quickly screen many molecules to identify those with the most intense spectral features (based on their dipole moment) and the approximate frequency range of their spectral features. The project will focus on molecules on interest of origin of life research that could be detected in the low frequency range of 50 – 350 MHz, i.e. the spectral range of the upcoming Western Australian Square Kilometre Array and its precursor telescopes.

Students taking this project can expect to engage with the science of computational chemistry, spectroscopy, astronomy and origin of life research while learning skills in Python, terminal command line and use of supercomputers, the Gaussian software package, automated data production and analysis techniques, and data visualisation.