Theoretical and Computational Methods of Quantum Chemical Dynamics

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In this study in the Theoretical and Computational Chemistry Program in the Division of Chemistry, a new theory is being developed to describe electronically diabatic processes in complex chemical systems. 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. Computer visualizations play an important part in these studies. 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.