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Study of singlet-triplet transitions in the ozone molecule using the multiconfigurational self-consistent field theory

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Abstract

The intensities and dipole moments of the lower singlet-triplet transitions 3 A 2 ← X 1 A 1 and 3 B 1 ← X 1 A 1 in the ozone molecule were calculated by the multiconfiguration self-consistent field theory with the quadratic response function. The results of calculations of the intensities of singlet-triplet transitions using different basis sets and complete active spaces were compared. The assignment of the 3 A 2 ← X 1 A 1 transition in the ozone spectrum to the Wulf band is discussed.

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Authors and Affiliations

  1. Cherkassy State University of Technology, bulv. Shevchenko 460, Cherkassy, 18006, Ukraine

    B. F. Minaev & E. M. Khomenko

Authors
  1. B. F. Minaev
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  2. E. M. Khomenko
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Original Russian Text © B.F. Minaev, E.M. Khomenko, 2006, published in Khimiya Vysokikh Energii, 2006, Vol. 40, No. 4, pp. 271–275.

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Minaev, B.F., Khomenko, E.M. Study of singlet-triplet transitions in the ozone molecule using the multiconfigurational self-consistent field theory. High Energy Chem 40, 230–233 (2006). https://doi.org/10.1134/S0018143906040060

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  • DOI: https://doi.org/10.1134/S0018143906040060

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