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Diabatic Potential Energy Surfaces of the Interacting Triplet States 3A2 and 3B1 of the Ozone Molecule

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Abstract

Three-dimensional ab initio potential energy surfaces of the interacting triple states 3A2 and 3B1 of the O3 molecule are constructed within the diabatization approach implemented in the MOLPRO package. These two states are responsible for the strongest singlet–triplet transitions in the Wulf band of O3. The molecular orbitals are optimized by the CASSCF method with the active space CAS(18, 12) involving three electronic states (X1A1, 3A2, and 3B1). The correlation energy is computed by icMRCI(Q). The influence of the basis set size on the accuracy of both the adiabatic excitation energy and origins of the vibronic transitions is analyzed.

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The work was financially supported by the Russian Science Foundation (project no. 19-12-00171-P).

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  1. National Research Tomsk State University, 634050, Tomsk, Russia

    O. V. Egorov

  2. V.E. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences, 634055, Tomsk, Russia

    O. V. Egorov

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Egorov, O.V. Diabatic Potential Energy Surfaces of the Interacting Triplet States 3A2 and 3B1 of the Ozone Molecule. Atmos Ocean Opt 36, 277–286 (2023). https://doi.org/10.1134/S102485602304005X

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