Nature of project: **software**, data analysis

Available to students on full-time physics degree schemes or joint students.

This project would suit a student who is interested in learning about high-level quantum chemistry methods (MCSCF/MRCI method) and who enjoys coding as the project would involve lots of simulation and analysis.

To date over 60 diatomic molecules have been discovered in sunspots: with the advent of the DKIST telescope there is an increased possibility for using these diatomic molecules as tracers for temperature, pressure and magnetic field strength. In order to do so, accurate spectroscopic knowledge of these molecules is paramount.

In this project the primary aim would be to perform calculations on diatomic molecules which are of interest in sunspots.

As a baseline I would expect a student to undertake calculations for the ground and several excited states.

*A successful project will develop beyond the above in one/some of the following directions:*

A secondary target would be to calculate the couplings between electronic states (transition dipole, spin orbit, electronic angular momentum).

Another avenue would be computation of a line list using the Duo programme based purely on these calculations.

When considering where to take your project, please bear in mind the time available. It is preferable to do fewer things well than to try many and not get conclusive results on any of them. However, sometimes it is useful to have a couple of strands of investigation in parallel to work on in case delays occur.

*Additional scope or challenge if taken as a Year-4 project:* Calculations for molecules containing transition metals which have high spin.

Please speak to **Maire Gorman** (mng2) if you consider doing this project.

*Initial literature for students:*

- https://www.molpro.net/
- The ab initio calculation of spectra of open shell diatomic molecules, Tennyson et al. (2016), Journal of Physics B: At. Mol. Opt. Phys., 49
- Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO), McKemmish et al. (2016), Molecular Physics 114, 3232
- The diatomic molecules BH, BN, and BO in sunspots and the solar abundance of boron, Engvold (1970), Solar Physics, Volume 11, Issue 2, pp 183–197

This project will involve using SuperComputing Wales and hence learning how to effectively use the unix command line.

milestone | to be completed by |
---|---|

Basic familiarity with MOLRO | Christmas |

Analysis of ground electronic state | end of February |

Calculations of excited states | mid-March |

Analysis of excited state variations | Easter |