The reaction force. A scalar property to characterize reaction mechanisms

Jorge Martínez, Alejandro Toro-Labbé

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)911-927
Number of pages17
JournalJournal of Mathematical Chemistry
Volume45
Issue number4
DOIs
Publication statusPublished - Apr 2009

Keywords

  • Hellmann-Feynmann theorem
  • Reaction coordinate
  • Reaction force
  • Reaction works
  • Reactions mechanisms

ASJC Scopus subject areas

  • General Chemistry
  • Applied Mathematics

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