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Mechanochemistry on the Müller–Brown surface by Newton trajectories

Research paper by Wolfgang Quapp, Josep Maria Bofill

Indexed on: 07 Nov '17Published on: 26 Oct '17Published in: International Journal of Quantum Chemistry



Abstract

Chemical processes which suffer the application of mechanical force are theoretically described by effective potential energy surface (PES). We worked out (W. Quapp, J. M. Bofill, Theor. Chem. Acc. 2016, 135, 113) that the changes due to the force for the minimums and for the saddle points can be described by Newton trajectories (NT) of the original PES. If the force is so high that the saddle point disappears into a shoulder then the mechanochemical action is fulfilled: the pulling force breaks down the reaction barrier. The point is named barrier breakdown point. Different families of NTs form corridors on the original PES which describe qualitative different actions of the force. The border regions of such corridors are governed by the valley-ridge inflection points (VRI) of the surface. Here, we discuss all this on the basis of the well-known Müller–Brown surface, and we describe a new kind of NT-corridor.