An extension of the Marcus equation: the Marcus potential energy function

  • Soledad Gutiérrez-Oliva
  • Bárbara Herrera
  • Alejandro Toro-Labbé
Original Paper
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Accepted:
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Part of the following topical collections:
  1. P. Politzer 80th Birthday Festschrift

Abstract

An analytic potential function consistent with the Marcus equation for activation energy is formulated and used to reveal new insights into the activation process in chemical reactions. As for the Marcus equation, the new potential function depends only on two parameters, the reaction energy and the activation energy (or the so-called Marcus intrinsic activation energy). Combination of the Marcus potential with the reaction force analysis provides two-parameter analytic expressions for the reaction force, reaction force constant, and reaction works. Moreover, since the parameters necessary to define the Marcus potential energy function can be obtained experimentally, the present model may produce experimental analytic potentials allowing for new and interesting applications, thus emerging as a powerful tool to characterize activation processes in chemical reactions.

Keywords

Marcus equation Marcus potential energy Reaction force Reaction works Activation energy 
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Notes

Acknowledgements

The authors wish to acknowledge the financial support from FONDECYT Grants No. 1141098 and 1170837. The research leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme (FP7/2007-2013) under REA grant agreement N∘ 609305.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratorio de Química Teórica Computacional (QTC), Facultad de QuímicaPontificia Universidad Católica de ChileSantiagoChile

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