In this project in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Micha will develop new methods to describe the ways in which molecules behave as they collide and react with each other, and as light of various frequencies is focussed on them. The objectives of the investigations are (a) to introduce new concepts to describe the electronic structure of non-stationary molecular systems in collisional and spectroscopy experiments, and (b) to develop ways for calculating related quantities such as state-to-state cross sections and spectral line shapes. These goals will be accomplished by the use of time-dependent Hartree-Fock theory and time-dependent variational methods for incorporating correlation effects. Applications will be made to atom-atom and atom-diatom collisions.
