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Guillon G, Honvault P, Kochanov R, et al. First-Principles Computed Rate Constant for the O + O. J Phys Chem Lett. 2018;9(8):1931-1936doi: 10.1021/acs.jpclett.8b00661.
Guillon, G., Honvault, P., Kochanov, R., & Tyuterev, V. (2018). First-Principles Computed Rate Constant for the O + O. The journal of physical chemistry letters, 9(8), 1931-1936. https://doi.org/10.1021/acs.jpclett.8b00661
Guillon, Grégoire, et al. "First-Principles Computed Rate Constant for the O + O." The journal of physical chemistry letters vol. 9,8 (2018): 1931-1936. doi: https://doi.org/10.1021/acs.jpclett.8b00661
Guillon G, Honvault P, Kochanov R, Tyuterev V. First-Principles Computed Rate Constant for the O + O. J Phys Chem Lett. 2018 Apr 19;9(8):1931-1936. doi: 10.1021/acs.jpclett.8b00661. Epub 2018 Apr 03. PMID: 29595990.
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J Phys Chem Lett. 2018 Apr 19;9(8):1931-1936. doi: 10.1021/acs.jpclett.8b00661. Epub 2018 Apr 03.

First-Principles Computed Rate Constant for the O + O.

The journal of physical chemistry letters

Grégoire Guillon, Pascal Honvault, Roman Kochanov, Vladimir Tyuterev

Affiliations

  1. Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS-Université de Bourgogne-Franche-Comté, 21078 Dijon Cedex , France.
  2. Laboratory of Quantum Mechanics and Radiative Processes , Tomsk State University , Tomsk , Russia.
  3. Harvard-Smithsonian Center for Astrophysics , Atomic and Molecular Physics Division , Cambridge , Massachusetts 02138 , United States.
  4. Groupe de Spectrométrie Moléculaire et Atmosphérique UMR CNRS 7331, UFR Sciences BP 1039, 51687 Reims Cedex 2 , France.

PMID: 29595990 DOI: 10.1021/acs.jpclett.8b00661

Abstract

We show, by performing exact time-independent quantum molecular scattering calculations, that the quality of the ground electronic state global potential energy surface appears to be of utmost importance in accurately obtaining even as strongly averaged quantities as kinetic rate constants. The oxygen isotope exchange reaction,

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