Quantum Chemical Dynamics: Theoretical and Computational Aspects

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In this study Professor David Micha of the University of Florida is being supported by the Theoretical and Computational Chemistry Program in the Division of Chemistry. Theoretical methods are being developed which treat the time-evolution of electronic excitation, electron transfer and orbital polarization in ion-atom collisions and in electron transfer collisions. The goal of this theory, which is based on time-dependent molecular orbitals, is to provide new insights, concepts, and methods for describing collision- induced and photo-induced electronic transitions. A related objective is the development of methods for computing the time evolution of electronic state populations, differential and integral cross sections, and electronic branching ratios. Applications are being made to the description of atom-atom, atom-diatom, and atom-solid surface collisions. The evolution in time of the properties of atoms and molecules as they undergo collisions or interactions with light can be described by modern theoretical and computational methods based on quantum mechanics. In this study new procedures for obtaining these descriptions are being developed and applied to a wide variety of chemically interesting systems.