Calculation of linelists for diatomic moleculesExoMol group based at UCL. These linelists are generated using high-level ab initio calculations of Potential Energy Curves, Dipole Moment Curves and couplings using the quantum chemistry package MOLPRO. These calculations are then refined using experimental data in the form of experimentally measured wavelengths and experimentally determined spectroscopic constants.
Since 2012 I have worked on a range of molecules including:
- Chromium Hydride (CrH) & Manganese Hydride (MnH) which are of interest in Brown Dwarfs.
- SH, NS, SiO, PO, PS which are of interest in exoplanets and circumstellar environments.
- NeH+, ArH+, KrH+, XeH+ which are of potential interest as tracers in the ISM.
In terms of applications, I am interested in modelling molecular spectra in sunspots and investigating diatomics as probes of sunspot magnetic field strength. I have written preliminary code for modelling the Zeeman-shift for diatomic molecules which will be further developed by Shaun Donnelly. I am also interested in investigating if machine learning can be used to aid the identification of diatomic molecules in sunspots and hence am looking to develop a potential PhD project in this area.