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A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

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Abstract

DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O2)) and photochemical dissociation of selenium dioxide with the formation of singlet oxygen. The cross-sections of potential energy surfaces of SeO2, Se(O2), and SeOO are constructed and the terms of their ground and excited states are analyzed at the SeOO dissociation limit with regard to spin-orbital interaction. Possible formation channels of 1O2 (1Δ g , 1Σ + g ) reactive oxygen species during the decay of the excited states of selenium oxocomplexes are revealed. The effect of the spin-orbit interaction on the character of electronic spectrum transitions and zero field splitting in oxygen is estimated.

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Authors and Affiliations

  1. Orenburg State University, Orenburg, Russia

    G. I. Kobzev, D. G. Urvaev, K. S. Davydov & Yu. V. Zaika

Authors
  1. G. I. Kobzev
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  2. D. G. Urvaev
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  3. K. S. Davydov
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  4. Yu. V. Zaika
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Correspondence to G. I. Kobzev.

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Original Russian Text Copyright © 2012 by G. I. Kobzev, D. G. Urvaev, K. S. Davydov, and Yu. V. Zaika

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Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 1, pp. 18–33, January–February, 2012.

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Kobzev, G.I., Urvaev, D.G., Davydov, K.S. et al. A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction. J Struct Chem 53, 12–27 (2012). https://doi.org/10.1134/S0022476612010027

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