Principal Investigator

L   Radom Computational Quantum Chemistry, RSC, ANU

Project Title

Structural and Mechanistic Chemistry

Brief Description for General Publications

Chemistry is traditionally an experimental science. However, recent advances in computer technology and the development of highly efficient computer algorithms have opened the way for a viable alternative approach to chemistry: chemistry by computer. We use such computer calculations to determine the structures of molecules and to help understand how molecules react with one another. The procedure employed is called ab initio molecular orbital theory, the term ab initio signifying that the calculations are carried out from first principles using the laws of quantum mechanics. No experimental data other than values of fundamental physical constants are used. An important feature is that the calculations can be carried out as readily for reactive or hazardous species as for normal, stable molecules. They are therefore particularly useful in cases where experimental studies might be difficult or impossible. The calculations are highly computationally intensive and the APAC National Facility has been and will continue to be extremely valuable to us. One of the major areas of current activity is to try to understand how enzymes make certain reactions go faster. Another focus is to try to better understand the chemistry of free radicals since these are of widespread importance in chemistry, biology and polymer science. In addition, we are developing and assessing better procedures for obtaining accurate chemical information from such quantum chemistry computations.