Honours Projects 2010

Dr David Wilson

How accurate can we get – is calculation better than experiment?

Determine the structure and energetics of target molecules with the aim of calculating energetic properties to within experimental accuracy (within 1 kJ/mol) as well as other molecular properties. Powerful super-computers now make it possible to calculate some properties to levels of accuracy impossible to achieve from experiments.

One particular application is the calculation of proton affinities. In this project we would determine the structure and energetics of target molecules with the aim of expanding the number and range of reference molecules in the proton affinity scale. Currently there are less than a dozen absolute values in the scale, which includes 1000s of molecules! Compuational chemistry offers a means to significantly increase the number of reference compounds (defined as having reliable, accurate proton affinities).