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Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach
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    A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

    Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 51, 10957–10964
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    https://doi.org/10.1021/acs.jpca.4c05973
    Published November 14, 2024
    Copyright © 2024 American Chemical Society

    Abstract

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    One of the most important areas of application for equation-of-motion coupled-cluster (EOM-CC) theory is the prediction, simulation, and analysis of various types of electronic spectra. In this work, the EOM-CC method for ionized states, known as EOM-IP-CC, is applied to the closely lying and coupled pair of states of the ozone cation─2A1 and Ã2B2─using highly accurate treatments including up to the full single, double, triple, and quadruple excitations (EOM-IP-CCSDTQ). Combined with a venerable and powerful method for calculating vibronic spectra from the Hamiltonian produced by EOM-IP-CC calculations, the simulations yield a spectrum that is in good agreement with the photoelectron spectrum of ozone. Importantly, the calculations suggest that the adiabatic gap separating these two electronic states is somewhat smaller than currently thought; an assignment of the simulated spectrum together with more precise band positions of the experimental measurements suggests T00 = 1,368 ± 65 cm–1.

    Copyright © 2024 American Chemical Society

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    Supporting Information

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    • Parameters of the KDC Hamiltonian; relevant Cartesian coordinates; and additional PES plots (PDF)

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2024, 128, 51, 10957–10964
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.4c05973
    Published November 14, 2024
    Copyright © 2024 American Chemical Society

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