The calculated MRCI spectrum of OClO from 6.8 to 11.2 eV. The oscillator strength f of 72A2 at 9.81 eV has been reduced from 0.05 to 0.03, and f of 82A2 at 10.05 eV from 0.04 to 0.02, see text. The vertical bars represent the calculated oscillator strengths.
The calculated TD-DFT spectrum of OClO from 6.8 to 11.2 eV. The vertical bars represent the calculated oscillator strengths.
Vertical excitation energies VEE (eV), oscillator strengths f, and second moments 〈r2〉 (a.u.) for doublet states of OClO, obtained by MRCI and TD-DFT methods.
MRCI values for Rydberg states of OClO sorted by excitation type. Comparison with experimental and theoretical literature results. Energies in eV, second moments in a.u.
Best fit of experimental band origins of OClO to calculated vertical excitation energies (VEE). Energies in eV. Configurations of Rydberg states are printed in bold.
Comparison of calculated oscillator strengths for OClO with experimental values.
Vertical excitation energies (VEE, in eV) and second moments 〈r2〉 (a.u.) for quartet states of OClO.
Comparison of vertical excitation energies (VEE, in eV) of low-lying quartet states of OClO with doublet states having same leading configuration.
Vertical ionization potentials (eV) of OClO.
Vertical electron detachment energies (in eV) of OClO−.
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