The reaction force and the transition region of a reaction

Toro-Labbe, A; Gutierrez-Oliva, S; Murray, J.; Politzer, P

Abstract

The reaction force F(R) and the position-dependent reaction force constant ?F(R) are defined by F(R)=?V(R)/?R and ?(R=?2V(R)/?R2, where V(R) is the potential energy of a reacting system along a coordinate R. The minima and maxima of F(R) provide a natural division of the process into several regions. Those in which F(R) is increasing are where the most dramatic changes in electronic properties take place, and where the system goes from activated reactants (at the force minimum) to activated products (at the force maximum). ?(R) is negative throughout such a region. We summarize evidence supporting the idea that a reaction should be viewed as going through a transition region rather than through a single point transition state. A similar conclusion has come out of transition state spectroscopy. We describe this region as a chemically-active, or electronically-intensive, stage of the reaction, while the ones that precede and follow it are structurally-intensive. Finally, we briefly address the time dependence of the reaction force and the reaction force constant. © Springer-Verlag 2008.

Más información

Título según WOS: The reaction force and the transition region of a reaction
Título según SCOPUS: The reaction force and the transition region of a reaction
Título de la Revista: Journal of Molecular Modeling
Volumen: 15
Número: 6
Editorial: Springer Verlag
Fecha de publicación: 2009
Página de inicio: 707
Página final: 710
Idioma: eng
URL: http://link.springer.com/10.1007/s00894-008-0431-8
DOI:

10.1007/s00894-008-0431-8

Notas: ISI, SCOPUS