Finding reaction paths using the potential energy as reaction coordinate.

Finding reaction paths using the potential energy as reaction coordinate. Research Abstract Details 

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Finding reaction paths using the potential energy as reaction coordinate. Abstract Text:

The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Caratheodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Caratheodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point.

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Finding reaction paths using the potential energy as reaction coordinate. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 104102

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ISSN: 0021-9606

DAY: 14

MONTH: Mar

YEAR: 2008

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LANGUAGE: eng

NlmUniqueID: 375360

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AFFILIATION: Departament de Química Física i Centre especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain.

Country: United States

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MEDLINETA: J Chem Phys

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