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Theoretical rate constant of methane oxidation from the conventional transition-state theory

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Abstract

The potential energy surface for the first step of the methane oxidation CH4 + O2➔CH3 + HO2 was studied using the London-Eyring-Polanyi-Sato equation (LEPS) and the conventional transition-state theory (CTST). The calculated activation energy and rate constant values were in good agreement with the experimental and theoretical values reported in the literature using the shock tube technique and coupled cluster method respectively. The rate equation from CTST, although simple, provides good results to study the H-shift between methane and the oxygen molecules.

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Acknowledgments

The authors would like to thank CONACYT-México for scholarship number 207214 and 18053 and 163234 CONACYT-México project grant.

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Authors and Affiliations

  1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A.P. 55-534, 09340, México, D.F., México

    Claudia Aranda, Arlette Richaud, Francisco Méndez & Armando Domínguez

Authors
  1. Claudia Aranda
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  2. Arlette Richaud
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  3. Francisco Méndez
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  4. Armando Domínguez
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Corresponding author

Correspondence to Francisco Méndez.

Additional information

This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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The Partition functions and kinetic constant values are included in the electronic supplementary material.

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Aranda, C., Richaud, A., Méndez, F. et al. Theoretical rate constant of methane oxidation from the conventional transition-state theory. J Mol Model 24, 294 (2018). https://doi.org/10.1007/s00894-018-3829-y

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