Theoretical Studies of Collision Dynamics

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This project funded in the Theoretical and Computational Chemistry Program involves theoretical studies of chemically reactive collisions. Attention will be focused on elucidation of current fundamental experiments in which an electron is detached from ClHCl- to form neutral ClHCl. This species is not stable, quickly dissociating to Cl+HCl. However it is metastable, with a short but significant lifetime due to the existence of resonance states. This then provides an important prototype system for study of the influence of resonances on the mechanisms of chemical reactions. The project will utilize a reduced dimensionality theory of reactive scattering to characterize the resonances at and near the transition state geometry determined by ab initio electronic structure calculations. The vibrational wave functions will be used to carry out a three-dimensional Franck-Condon analysis for comparison to experimental results.