Rovibronic Spectroscopy
Research
Overview
Spectroscopy of Open-Shell Diatomics for Astrophysical Application
A key application focused research strand within my research is the accurate calculation and modelling of the general, spectroscopic and reactive properties of small molecules, particularly those with complex electronic structures, using a range of high quality electronic structure quantum chemistry, nuclear motion codes (to obtain the rovibrational and rovibronic wave- functions and properties) and relevant model Hamiltonian systems.
Energy levels in VO
Research in this area is vital and fundable for modern science in areas including
Environmental
E.g. Enforcing world-wide climate change agreements may rely on monitoring the isotopic composition of CO2 in the country’s atmosphere: low abundance or absence of 14C indicates non-biological origin. Spectroscopic measurement of isotopic abundance is cheaper than traditional techniques, but relies on very detailed understanding from cutting-edge experiment and theory. Other key species include ozone, NOx, SOx and toxic heavy-metal gases.
Industry
Industrial chimneys are extremely complex chemical environments whose composition must be accurately known to minimise pollutants and to optimise the process and thereby reduce its cost. Assisting in spectroscopic monitoring of hot gases is thus an extremely valuable source of industrial funding for fundamental research on small molecules. The needs of industry often differ from what chemists may expect, e.g. two industry co-funded PhD students at UCL studied ammonia spectroscopy in the telecomm region for monitoring applications as these instruments are much cheaper than the mid-infrared which has strong fundamental vibrational bands.
ExoMol team from 2015
My Involvement in the initial ExoMol project and ongoing database creation
There is a significant need for molecular data in astrophysics, in particular, high quality line lists are needed to describe stellar and planetary atmospheres. This needed funded the €5 million ERC Grant of Yurchenko and Tennyson to initiate the ExoMol project. Since its conclusion in early 2016, researchers have continued to produce further line lists for a wide variety of applications and collated these in a single online database at www.exomol.com
I started worked on the fantastic ExoMol project in September 2014, initially as part of the UCL team, but now as an independent researcher at UNSW Sydney. I have produced molecular line lists for VO and TiO.
The molecular line lists produced by the ExoMol group are used by astronomers studying stars, exoplanets and interstellar space, people in industry, people monitoring the environment and much more. Basically, if you have a small molecule as a gas and it is hot, ExoMol are interested and may have a linelist for you!
Twitter: @ExoMol
