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Multireference configuration interaction studies on higher valence and Rydberg states of OClO, ionization potentials, and electron detachment energies
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10.1063/1.3611051
/content/aip/journal/jcp/135/4/10.1063/1.3611051
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3611051

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

The calculated TD-DFT spectrum of OClO from 6.8 to 11.2 eV. The vertical bars represent the calculated oscillator strengths.

Tables

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Table I.

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.

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Table II.

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.

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Table III.

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.

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Table IV.

Comparison of calculated oscillator strengths for OClO with experimental values.

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Table V.

Vertical excitation energies (VEE, in eV) and second moments 〈r2〉 (a.u.) for quartet states of OClO.

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Table VI.

Comparison of vertical excitation energies (VEE, in eV) of low-lying quartet states of OClO with doublet states having same leading configuration.

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Table VII.

Vertical ionization potentials (eV) of OClO.

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Table VIII.

Vertical electron detachment energies (in eV) of OClO.

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/content/aip/journal/jcp/135/4/10.1063/1.3611051
2011-07-25
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multireference configuration interaction studies on higher valence and Rydberg states of OClO, ionization potentials, and electron detachment energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3611051
10.1063/1.3611051
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