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Analysis of Radial Cross Sections of the Potential Energy of the Interacting О3–O2 Complex

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Russian Physics Journal Aims and scope

The article presents preliminary results of calculations of the potential energy of the interacting O3–O2 complex. The study of this complex is important for modeling the ozone formation reaction in the stratospheric layer of the Earth’s atmosphere. Calculations were carried out from the first principles of the quantum theory (ab initio) using explicitly correlated spin-unrestricted coupled cluster method [UCCSD(T)–F12a] in combination with the correlation-consistent basis set [aug-cc-pVTZ] to describe molecular orbitals. The radial dependences obtained at selected angular orientations are discussed in comparison with the O3–N2 complex.

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Authors and Affiliations

  1. National Research Tomsk State University, Tomsk, Russia

    O. V. Egorov & Yu. N. Kalugina

  2. V. E. Zuev Institute of Atmospheric Optics of the Siberian Branch of the Russian Academy of Sciences, Tomsk, Russia

    O. V. Egorov

  3. Institute of Spectroscopy of the Russian Academy of Sciences, Troitsk, Russia

    Yu. N. Kalugina

Authors
  1. O. V. Egorov
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  2. Yu. N. Kalugina
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Correspondence to O. V. Egorov.

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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 10–16, March, 2022.

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Egorov, O.V., Kalugina, Y.N. Analysis of Radial Cross Sections of the Potential Energy of the Interacting О3–O2 Complex. Russ Phys J 65, 403–409 (2022). https://doi.org/10.1007/s11182-022-02648-8

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  • DOI: https://doi.org/10.1007/s11182-022-02648-8

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