McKemmish Group

Exploring Quantum Chemistry & Molecular Physics.

New methods, interesting applications, fascinating science!

Research Interests

Rovibronic Spectroscopy

  • High resolution rovibronic spectral data for complex diatomic species such as VO and TiO
  • Collate & consolidate experimental spectroscopic data, and extract experimental energy levels using the MARVEL algorithm
  • Collate & consolidate data for diatomic constants (e.g. vibrational frequencies and bond lengths) in order to update the highly cited 1979 Huber-Herzberg database

Interdisciplinary Research

  • Using molecular spectroscopy to measure proton-to-electron mass variation, as part of a wider effort to search for new physics beyond the standard model
  • Developing high resolution, complete data for hot molecular spectroscopy in hot atmospheres for use in industry and astrophysics (cool stars & hot exoplanets)

Method Development in Quantum Chemistry

  • Producing new program to treat ultracold chemical collisions & reactions using division of space into a strongly interacting inner region (treated using nuclear motion codes) and long range outer region (treated using propagation of log-derivative of the wavefunction)
  • New basis sets for electronic structure theory, particularly suitable for properties related to core electrons, e.g. NMR
  • Exploring better ways to treat multi-reference character of transition metal diatomics aiming towards spectroscopic accuracy
  • Extending nuclear motion codes to consider
    • Magnetic-dipole and electric-quadrupole transitions
    • Treating coupled electronic states in triatomic and larger systems

Science Education

  • Research in Schools: PhD students working with high school students to perform original research
  • Science FilmMakers: Teaching science students how to produce YouTube-style videos, then connecting them with researchers within the department
  • Discussion Groups: How to engage science students in the complex social, personal & professional challenges involved in working as scientists today