The global reaction route mapping (GRRM) method for automatic search of reaction pathways of type A ? X (+ Y) has been developed previously by Ohno and Maeda. Recently we developed the artificial force induced reaction (AFIR) method for those of type A + B ? X (+ Y). These methods can be used not only for exploring TS structures for a single PES but also for locating minima and saddle points on the seam of crossing (MSXs) including conical intersections. The extension of the AFIR method to large molecular systems will also be discussed. Some representative applications of these methods to organic multicomponent reactions, photodissociation reactions of aldehydes and ketones, and the roaming dynamics on excited electronic states of NO3 and homogeneous catalytic reactions will be also presented. Automatic reaction path search may provide a new paradigm in studying chemical reactions of complex molecular systems.

Exploring reaction pathways using automated reaction route finders

244th National Meeting (2012)

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