Masters Group Current Research

Ab initio and density functional theory (DFT)

Ab initio molecular-orbital calculations and DFT are the most powerful and sophisticated of the computational chemistry methods. These quantum mechanical approaches to solving molecular structure allow the calculation of any molecular property, including geometry, stability, bond strengths, thermochemical properties and a whole host of spectroscopic properties such as IR/Raman, UV-visible and NMR spectra, to a high level of accuracy.

Computational methods can be applied to the whole spectrum of molecular systems, from small molecules (< ~50 atoms) using atom-based basis sets to describe the molecular wavefunction, to very large periodic systems such as crystal structures and metal surfaces using plane-wave basis sets. Plane-wave density functional theory can treat periodic systems quantum mechanically.

In the Gas-Phase Structure group at Canterbury our primary research interest in computational chemistry is in the study of small molecules supporting and complementing experimental work. Calculations focus on determining accurate and reliable molecular geometries, and mapping potential energy surfaces for molecules where more than one conformer can exist. Important harmonic vibrational information, essential in accurate structural chemistry but almost impossible to obtain experimentally, is also calculated. The molecular information obtained from experiment and theory are then often combined (using the SARACEN method) to allow reliable determinations of structures of compounds which are too difficult to attempt by experiment alone.