The reaction force. A scalar property to characterize reaction mechanisms

Jorge Martínez, Alejandro Toro-Labbé

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

39 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 originalInglés
Páginas (desde-hasta)911-927
Número de páginas17
PublicaciónJournal of Mathematical Chemistry
Volumen45
N.º4
DOI
EstadoPublicada - abr. 2009

Áreas temáticas de ASJC Scopus

  • Química General
  • Matemáticas aplicadas

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