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Structure and stability of nitrogen, argon, and carbon monoxide dimers studied by quantum chemical methods

  • Theoretical Inorganic Chemistry
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Abstract

Dimers of atmospheric gases (N2, CO, and Ar) of different composition have been studied by ab initio methods. Trends in cluster formation have been revealed, which can be used for studying larger clusters. The MP2(full)/6-311+G** method has been shown to be a good basic method for studying polymolecular complexes of atmospheric gases. The effect of inclusion of the basis set superposition error on the consistency of experimental and theoretical data has been considered.

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Authors and Affiliations

  1. Southern Scientific Center, Russian Academy of Sciences, pr. Chekhova 41, Rostov-on-Don, 344090, Russia

    A. A. Milov & V. I. Minkin

  2. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, Rostov-on-Don, 344090, Russia

    R. M. Minyaev

  3. Troitsk Institute for Innovation and Fusion Research, Troitsk, Moscow oblast, 142190, Russia

    V. A. Gurashvili

Authors
  1. A. A. Milov
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  2. R. M. Minyaev
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  3. V. A. Gurashvili
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  4. V. I. Minkin
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Correspondence to A. A. Milov.

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Original Russian Text © A.A. Milov, R.M. Minyaev, V.A. Gurashvili, V.I. Minkin, 2015, published in Zhurnal Neorganicheskoi Khimii, 2015, Vol. 60, No. 10, pp. 1341–1353.

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Milov, A.A., Minyaev, R.M., Gurashvili, V.A. et al. Structure and stability of nitrogen, argon, and carbon monoxide dimers studied by quantum chemical methods. Russ. J. Inorg. Chem. 60, 1225–1237 (2015). https://doi.org/10.1134/S0036023615100150

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  • DOI: https://doi.org/10.1134/S0036023615100150

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