The reaction force. A scalar property to characterize reaction mechanisms

Jorge Martínez, Alejandro Toro-Labbé

Resultado de la investigación: Article

23 Citas (Scopus)

Resumen

The reaction force is a global property of a chemical reaction that arises when applying the Hellmann-Feynmann theorem to the potential energy surface that links reactants, products and transition states. In the present work, the reaction force is defined rigorously from the cartesian components coming out from all forces exerted over each atom of a molecular system during the chemical reaction; it is demonstrated that the reaction force is a scalar property.

Idioma originalEnglish
Páginas (desde-hasta)911-927
Número de páginas17
PublicaciónJournal of Mathematical Chemistry
Volumen45
N.º4
DOI
EstadoPublished - 1 abr 2009

Huella dactilar

Reaction Mechanism
Chemical reactions
Scalar
Potential energy surfaces
Chemical Reaction
Potential Energy Surface
Atoms
Transition State
Cartesian
Theorem

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

Citar esto

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The reaction force. A scalar property to characterize reaction mechanisms. / Martínez, Jorge; Toro-Labbé, Alejandro.

En: Journal of Mathematical Chemistry, Vol. 45, N.º 4, 01.04.2009, p. 911-927.

Resultado de la investigación: Article

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