Theoretical and Computational Studies of Molecular Dynamics

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Professor Joel M. Bowman at the Department of Chemistry, Emory University, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for the computational study of the reaction dynamics for gas phase molecules. Four specific molecular processes are being studied under this grant. An important aspect of much of the work is that it involves the interaction of light with free molecules; in particular, the processes of photodissociation and photodetachment are being examined. Another special and quite valuable aspect of the work is that a major part of it is being carried out in close interaction with an expert, at the same university, in electronic structure theory. The result of this interaction is that Professor Bowman is able to study reaction dynamics with potential energy surfaces which are based on accurate treatments of the atomic interaction energies. Since the accuracy of theoretical studies of the the reaction dynamics is often limited by the accuracy of the potential energy surfaces, Professor Bowman's access to accurate surfaces substantially reduces the uncertainties in the results obtained from the work supported under this grant. The long term goal of the work being carried out is to predict and explain important gas phase chemical processes, especially those which occur in the atmosphere and in combustion processes. In the present work, one of the photodissociation reaction processes examined is for a molecule which contains chlorine and this reaction is believed to be involved in the ozone depletion of the polar atmospheres. The results obtained from this particular study are likely to be of immediate importance for the Environmental Sciences.