Lead Chief Investigator

Michael A Collins Physical & Theoretical, RSC, ANU

Project Title

Molecular Potential Energy Surfaces by Interpolation

Brief Description for General Publications

This project develops and applies methods for constructing, from first principles, the molecular potential energy surface (PES) for molecules undergoing chemical reactions, exchanging energy in collisions, and clustering together. This allows us to calculate how the atoms move during the break-up and formation of new molecules. In this way we can understand the mechanisms and rates of important chemical reactions that take place in the atmosphere, in combustion processes and in inter-stellar space, for example. This project also develops and applies methods for constructing the energy matrices which describe reactions involving multiple electronic states. The application of detailed studies of chemical reactions to large molecules and crystals is a new feature of this project. For large molecules and crystals, we are developing accurate methods to estimate the electronic energy by a systematic fragmentation of the molecular (or crystal) structure. This is now being applied to the evaluation of potential energy surfaces for reactions on cleaved crystals.