Integrated software for electron-molecule collisions

The majority of the Universe is a weakly ionised plasma and in cooler regions matter is largely molecular. This makes electron -- molecule collisions a key process for both driving chemistry (through dissociative interactions) and emissions (through electron impact excitation). Industrial advances rely heavily on plasma processing and realistic models of technological plasma are dependent on the availability of accurate electron collision cross sections. Cross sections for many key processes, ranging from electron impact rotational excitation (key for studies of giant molecular clouds) to electron collisions with open shell ("radical") species are unavailable from laboratory experiment and must be computed using state-of-the-art theory. In the present Fellowship Dr Bridgette Cooper will construct a unique and comprehensive electron - molecule collision code by combining the power of the Molpro electronic structure code with the world-leading UKRMol (and the newly developed UKRMol+) electron-molecule scattering codes. The resulting code will be able to perform detailed quantum mechanical calculations provide comprehensive data for molecular plasmas including treatment of electron impact vibrational excitation (currently not available), of molecules containing heavy atoms, of larger molecules and of extended energy ranges. A number of technical improvements resulting from the integration of Molpro with UKRMol(+) will also lead to enhanced functionality, accuracy and ease of use.

In collaboration with Quantemol Ltd, a new expert system will be developed which will allow the new code to be run by non-specialists maximizing its use in studies of the whole range of technological and naturally occurring plasmas.