The importance of bifurcating reaction paths has become increasingly apparent in recent years.  In reactions that possess such features, a single transition state leads to more than one product without any intervening barriers on the potential energy surface.  Under such circumstances, what controls the product ratio?  Answers to that question are addressed through trajectory calculations on both model potentials and realistic multidimensional potentials.  The latter are computed locally by direct dynamics using density functional theory.  It is shown that product ratios can exhibit extreme sensitivity to small perturbations.  This provides a challenge for accurate prediction, but also an opprotunity for reaction control.  Both aspects will be discussed during the presentation.

Product control factors on bifurcating reaction paths

247th National Meeting (2014)

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