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Contact Information
Tel: (613) 533-2632 (Office)
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B.Sc., 1975, Ph.D., 1982, University of Toronto;NSERC Postdoctoral Fellow, 1982-84, California Institute of Technology; NSERC University Research Fellow, 1984-94; Member, Centre of Excellence for Molecular and Interfacial Dynamics, 1990-95.
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Our research program in theoretical chemical reaction dynamics has three dominant themes: fundamental development, design and testing of practical reaction dynamics models, and interpretation of selected experiments. Fundamental developments in the field of reaction dynamics are indispensable. They provide a basis for understanding the dynamical mechanism of an elementary reaction, and may also lead to more computationally efficient numerical treatments of the dynamics. Currently, we are investigating basic features of classical and quantum chaotic scattering with the goal of formulating accurate statistical models of reactive processes. We are also pursuing a general theory of quantum interaction times to provide information on molecular collision time scales, which is essential for conceptual and modelling purposes. Work on this theme tends to be interdisciplinary, involving a blend of physics, mathematics, and chemistry. The design and testing of reaction dynamics models is at the interface between theory and experiment, and must strike a balance between an accurate representation of the process and ease of use by the practitioner. These models predict observables: rate constants, product branching ratios, and the distribution of energy among product modes.
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Currently we are developing simplified statistical models within the framework of variational transition state theory as well as classical dynamical models which describe basic features of the dissociation of diatomic ions in intense laser field. Work is set to begin on a general model which recognizes that the gas-phase dynamics of the vast majority of chemical processes, including many organic and inorganic reactions, involves a mixture of regular (direct) and irregular (chaotic) dynamics. The two types of dynamics are treated separately and differently. The long-term goal is a routine methodology (perhaps a software package) which can be applied to reactions involving molecules of all types and sizes. The interpretation of gas-phase reaction dynamics and kinetics experiments requires dynamical models, tailoring of these models to the experimental conditions, and potential energy surfaces. Work on this theme is sometimes collaborative, involving experimentalists and occasionally quantum chemists who provide ab initio electronic energy calculations which are the basis of potential energy surfaces.
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