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An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis

J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710.


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Given a reactive molecular system, a well-fitted pulling direction, and a sufficiently large value of the force, the minimum configuration of the reactant and the saddle point configuration of a transition state collapse at a point on the corresponding reaction path. This point is called bond breaking point (BBP). The Hessian matrix at the BBP has a zero eigenvector, which coincides with the gradient. It indicates which force (both in magnitude and direction) should be applied to
the system to induce the reaction in a barrierless process. Within the manifold of BBPs, there exist optimal BBPs, which indicate what is the optimal pulling direction, and what is the minimal magnitude of the force to be applied for a given mechanochemical transformation. Since these special points are very important in the context of mechanochemistry and catalysis, a Gauss-Newton algorithm was proposed for their location.

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