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Implementation of an algorithm based on the Runge‐Kutta‐Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths
Author(s) -
AguilarMogas Antoni,
Giménez Xavier,
Bofill Josep Maria
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21539
Subject(s) - maxima and minima , parameterized complexity , function (biology) , mathematics , representation (politics) , reaction coordinate , coordinate system , potential energy , energy profile , algorithm , mathematical analysis , energy (signal processing) , geometry , computational chemistry , chemistry , physics , classical mechanics , evolutionary biology , politics , political science , law , biology , statistics
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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010