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American Chemical Society, Journal of Physical Chemistry Letters, 19(1), p. 2858-2862, 2010

DOI: 10.1021/jz101135y

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Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

Journal article published in 2010 by Peter Politzer, Jeffrey R. Reimers, Jane S. Murray, Alejandro Toro-Labb ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The reaction force F(R) and the reaction force constant κ(R) provide a rigorously based approach to characterizing a chemical process. The energies associated with its different stages are presented and discussed for a number of examples. Analysis of these suggests an alternative, modified expression for the Hammond-Leffler postulate. We show that diabatic analysis leads to a description of the process that is qualitatively very similar to that coming from F(R) and κ(R), quantitatively so for proton-transfer reactions. Reaction force analysis provides a unifying framework that can encompass a variety of independent concepts relating to chemical processes.