Water plays a significant role in atmospheric chemistry, plasmas and, crucially, life. Scattering processes can lead to the formation of radical species like the OH and H2O2. These more reactive species are involved in the destruction of ozone in Earth’s atmosphere and physiological processes that can produce damage in living cells.
Quantifying the interaction of electrons and positrons with these molecules is essential to model atmospheric processes and medical processes that use ionizing radiation and positrons for treatment and imaging. In particular, interactions with OH and H2O2 have so far received less attention and, even for water, existing cross section data sets are neither complete nor fully consistent.
UKRmol+ is a software suite developed by the Open University group and collaborators, for modelling low energy electron and positron scattering. The software is based on the R-matrix approach and uses input from quantum chemistry codes to build wavefunctions to describe the electronic bound and continuum states. The time-independent Schrödinger equation for the target + projectile system is solved which enables the determination of scattering observables, like cross sections. Recent developments have made it possible to perform more accurate calculations than ever before, including for a range of new scattering processes.
The project will be jointly supervised between ANU and the Open University (UK). It is an opportunity to develop an in depth understanding of atomic and molecular physics, generate much needed data, gain skills related to the use of high-performance computers and collaborate with several leading research groups worldwide.
Honours degree in Physics, or other qualification for graduate study