A new perspective on chemical and physical processes: the reaction force

Toro-Labbe, A; Gutierrerez-Oliva, S; Murray, JS; Politzer, P

Abstract

The reaction force F(R) of a chemical or physical process is the negative derivative of the system's potential energy V(R) along the reaction coordinate. The features of F(R) - its maxima, minima and zeroes - divide the process into well-defined stages which can, in general, be characterized in terms of changes in structural and/or electronic properties. This has been demonstrated for bond dissociation/formation and for reactions that have activation barriers in both forward and reverse directions. An important aspect of the reaction force is that it naturally and unambiguously divides activation energies into two components, one corresponding to the preparative structural stage of the process and the other to the first phase of the transition to products. It is shown how this can help to elucidate the effect of a solvent or a catalyst upon an activation barrier.

Más información

Título según WOS: A new perspective on chemical and physical processes: the reaction force
Título según SCOPUS: A new perspective on chemical and physical processes: The reaction force
Título de la Revista: MOLECULAR PHYSICS
Volumen: 105
Número: 19-22
Editorial: Taylor and Francis Ltd.
Fecha de publicación: 2007
Página de inicio: 2619
Página final: 2625
Idioma: English
URL: http://www.tandfonline.com/doi/abs/10.1080/00268970701604663
DOI:

10.1080/00268970701604663

Notas: ISI, SCOPUS