The reaction force and the transition region of a reaction |
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Authors: | Alejandro Toro-Labbé Soledad Gutiérrez-Oliva Jane S Murray Peter Politzer |
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Institution: | 1. Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicu?a Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile 2. Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA 3. Department of Chemistry, Cleveland State University, Cleveland, OH, 44115, USA
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Abstract: | The reaction force F(R) and the position-dependent reaction force constant κF(R) are defined by F(R)=-∂V(R)/∂R and κ(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). κ(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. |
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Keywords: | Reaction force Reaction force constant Time-dependence Transition region Transition state spectroscopy |
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