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Springer, Journal of Mathematical Chemistry, 4(45), p. 928-929, 2009

DOI: 10.1007/s10910-009-9521-9

Springer (part of Springer Nature), Journal of Mathematical Chemistry, 4(45), p. 911-927

DOI: 10.1007/s10910-008-9478-0

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The reaction force. A scalar property to characterize reaction mechanisms

Journal article published in 2008 by Jorge Martínez, Alejandro Toro-Labbé ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.