The reaction force: Three key points along an intrinsic reaction coordinate

Journal of Chemical Sciences

Alejandro Toro-Labbé2²  Pablo Jaque²  Peter Politzer¹  Bárbara herrera²  Soledad Gutiérrez-Oliva²  Monica C Concha¹  Jane S Murray¹ 

[1] Department of Chemistry, University of New Orleans, New Orleans, LA 70148 USA$$;Laboratorio de Química Teórica Computacional (QTC), Departamento de Química Física, Facultad de Química, Pontificia Universidad Cátolica de Chile, Casilla 306, Correo 22, Santiago, Chile$$

关键词: Reaction force;    electronic properties;    intrinsic reaction coordinate.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The concept of the reaction force is presented and discussed in detail. For typical processes with energy barriers, it has a universal form which defines three key points along an intrinsic reaction coordinate: the force minimum, zero and maximum. We suggest that the resulting four zones be interpreted as involving preparation of reactants in the first, transition to products in the second and third, and relaxation in the fourth. This general picture is supported by the distinctive patterns of the variations in relevant electronic properties. Two important points that are brought out by the reaction force are that (a) the traditional activation energy comprises two separate contributions, and (b) the transition state corresponds to a balance between the driving and the retarding forces.

【 授权许可】

Unknown