Grant: Discovery Grants Program - Individual

Materials science and chemistry are concerned with the design and characterization of novel materials for use by society. Traditionally, this is done by experimental work. Another approach is to make predictions using computational models based on theory. This research concerns predictions of the properties of molecules and interactions between pairs of molecules using a mixture of theoretical and computational work. There are many advantages to theoretical and computational work. It allows us to consider molecules that may not yet have been isolated in a laboratory, and under conditions that may not be easily attainable in a laboratory. It allows us to study molecules without fear of laboratory accidents and environmental hazards. The enormous advances made recently in computer technology allows, in some cases, computer modelling to be carried out more cheaply than analogous experimental work. Most importantly, it helps us understand the behavior and properties of molecules. Of course, there are limitations to theoretical work. The accuracy of theoretical predictions is limited by the quality of the models it is based upon. Thus this sort of work depends on a feedback loop involving cross-checking against experiment and subsequent refinement or redesign of the models or experiments.Understanding the behavior of the electrons is crucial to predicting molecular properties and interactions. A conventional and heavily used approach is to focus on the electron density, which tells us where the electrons are likely to be. A complementary, and much less used, viewpoint is to ask what speed (momentum) the electrons are likely to have. We will investigate promising methods for forming quantitative links between electron momentum distributions and molecular properties such as polarizabilities and heats of formation. Success in this endeavour would represent a breakthrough in that a view of molecular structure complementary to that provided by the electron density would become available for all materials scientists.