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Reactions C2H2 + OH and C2 + H2O: Ab initio study of the potential energy surfaces

  • Chemical Physics of Atmospheric Phenomena
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Abstract

The stationary points of the potential energy surfaces for the reactions C2H2 + OH and C2 + H2O are calculated using density functional theory and the coupled cluster method. The relative energies and geometric parameters of the stable intermediates and transition states are in good agreement with the results of independent studies. In most cases, the relative energies differ from the earlier published values by no more than 3 kcal/mol, whereas the rotational constants, by 1–2%. The mechanism of the reaction CCOH2 → C2 + H2O is studied in detail. The possible sources of errors in the calculation methods are examined.

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  1. Moscow State University, Moscow, Russia

    S. O. Adamson

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Original Russian Text © S.O. Adamson, 2016, published in Khimicheskaya Fizika, 2016, Vol. 35, No. 1, pp. 76–86.

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Adamson, S.O. Reactions C2H2 + OH and C2 + H2O: Ab initio study of the potential energy surfaces. Russ. J. Phys. Chem. B 10, 143–152 (2016). https://doi.org/10.1134/S1990793116010012

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  • DOI: https://doi.org/10.1134/S1990793116010012

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