Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction

Ben Bouchrit, R.; Ben Abdallah, D.; Jaidane, N.; Jorfi, M.; González, M.; Bussery-Honvault, B.

doi:10.1063/1.4885276

Title: Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction

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Abstract

Time independent quantum mechanical (TIQM) scattering calculations have been carried out for the O({sup 1}D) + CH{sub 4}(X{sup 1}A{sub 1}) → CH{sub 3}(X{sup 2}A{sub 2}″) + OH(X{sup 2}Π) atmospheric reaction, using an ab initio ground potential energy surface where the CH{sub 3} group is described as a pseudo-atom. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. The vibrational and rotational state OH product distributions show no specific behavior. The rate coefficient has been calculated by means of the J-shifting approach in the 10–500 K temperature range and slightly depends on T at ordinary temperatures (as expected for a barrierless reaction). Quantum effects do not influence the vibrational populations and rate coefficient in an important way, and a rather good agreement has been found between the TIQM results and the quasiclassical trajectory and experimental ones. This reinforces somewhat the reliability of the pseudo-triatomic approach under the reaction conditions explored.

Authors:

Ben Bouchrit, R.; Ben Abdallah, D.; Jaidane, N. ^[1]; Jorfi, M. ^[2]; González, M. ^[3]; Bussery-Honvault, B. ^[4]

Laboratoire de Physique Atomique et Moléculaire et Applications, Département de Physique, Faculté des Sciences, Université Tunis-El Manar, 1060 Tunis (Tunisia)
Institut de Chimie des Milieux et des Matériaux de Poitiers, UMR CNRS 6503, Université de Poitiers, 86022 Poitiers Cedex (France)
Departament de Química Física and IQTC, Universitat de Barcelona, C/Martí i Franqués 1, 08028 Barcelona (Spain)
Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR CNRS 6303, Université de Bourgogne, 21078 Dijon Cedex (France)

Publication Date:: Sat Jun 28 00:00:00 EDT 2014

OSTI Identifier:: 22311299

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR MOMENTUM; ATOMS; COLLISIONS; METHANE; POTENTIAL ENERGY; QUANTUM MECHANICS; ROTATIONAL STATES; SCATTERING; SURFACES; TEMPERATURE RANGE

Citation Formats


                    Ben Bouchrit, R., Ben Abdallah, D., Jaidane, N., Jorfi, M., González, M., Bussery-Honvault, B., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction.  United States: N. p., 2014. 
        Web.  doi:10.1063/1.4885276.

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                    Ben Bouchrit, R., Ben Abdallah, D., Jaidane, N., Jorfi, M., González, M., Bussery-Honvault, B., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, & UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction.  United States.  https://doi.org/10.1063/1.4885276

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                    Ben Bouchrit, R., Ben Abdallah, D., Jaidane, N., Jorfi, M., González, M., Bussery-Honvault, B., Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr, and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex. 2014.  
        "Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction".  United States.  https://doi.org/10.1063/1.4885276.

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@article{osti_22311299,

  title        = {Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction},

  author       = {Ben Bouchrit, R. and Ben Abdallah, D. and Jaidane, N. and Jorfi, M. and González, M. and Bussery-Honvault, B. and Honvault, P., E-mail: pascal.honvault@univ-fcomte.fr and UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex},

  abstractNote = {Time independent quantum mechanical (TIQM) scattering calculations have been carried out for the O({sup 1}D) + CH{sub 4}(X{sup 1}A{sub 1}) → CH{sub 3}(X{sup 2}A{sub 2}″) + OH(X{sup 2}Π) atmospheric reaction, using an ab initio ground potential energy surface where the CH{sub 3} group is described as a pseudo-atom. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. The vibrational and rotational state OH product distributions show no specific behavior. The rate coefficient has been calculated by means of the J-shifting approach in the 10–500 K temperature range and slightly depends on T at ordinary temperatures (as expected for a barrierless reaction). Quantum effects do not influence the vibrational populations and rate coefficient in an important way, and a rather good agreement has been found between the TIQM results and the quasiclassical trajectory and experimental ones. This reinforces somewhat the reliability of the pseudo-triatomic approach under the reaction conditions explored.},

  doi          = {10.1063/1.4885276},

  url          = {https://www.osti.gov/biblio/22311299},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 24,

  volume       = 140,

  place        = {United States},

  year         = {Sat Jun 28 00:00:00 EDT 2014},

  month        = {Sat Jun 28 00:00:00 EDT 2014}

}

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