Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths

Journal of Computational Chemistry
Antoni Aguilar-MogasJosep Maria Bofill

Abstract

The intrinsic reaction coordinate (IRC) curve is used widely as a representation of the Reaction Path and can be parameterized taking the potential energy as a reaction coordinate (Aguilar-Mogas et al., J Chem Phys 2008, 128, 104102). Taking this parameterization and its variational nature, an algorithm is proposed that permits to locate this type of curve joining two points from an arbitrary curve that joints the same initial and final points. The initial and final points are minima of the potential energy surface associated with the geometry of reactants and products of the reaction whose mechanism is under study. The arbitrary curves are moved toward the IRC curve by a Runge-Kutta-Fehlberg technique. This technique integrates a set of differential equations resulting from the minimization until value zero of the line integral over the Weierstrass E-function. The Weierstrass E-function is related with the second variation in the theory of calculus of variations. The algorithm has been proved in real chemical systems.

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Mar 19, 2008·The Journal of Chemical Physics·Antoni Aguilar-MogasJosep Maria Bofill
Jul 2, 2009·The Journal of Chemical Physics·Anthony GoodrowMartin Head-Gordon

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Citations

Feb 24, 2011·The Journal of Chemical Physics·Josep Maria Bofill, Wolfgang Quapp
Dec 16, 2011·The Journal of Chemical Physics·Andrew BehnMartin Head-Gordon
Jul 24, 2010·Journal of Computational Chemistry·Wolfgang Quapp, Josep Maria Bofill
Aug 23, 2019·Journal of Chemical Theory and Computation·Josep Maria BofillWolfgang Quapp

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