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Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O
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10.1063/1.4728073
/content/aip/journal/jcp/136/22/10.1063/1.4728073
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4728073

Figures

Image of FIG. 1.
FIG. 1.

Molecular structures and bond lengths of the stationary points on the Na3O potential energy surface. Spin density distribution is given in bold italic when nonzero. S and T refer to singlets and triplets, respectively.

Image of FIG. 2.
FIG. 2.

Mulliken charge distributions of local minima.

Image of FIG. 3.
FIG. 3.

Na3O molecular orbitals for D3h singlet, C2v triplet, C2v singlet, and Cs singlet structures (contour 0.05).

Image of FIG. 4.
FIG. 4.

Molecular orbitals involved in neutral-to-cation ionizations (D3h geometry, contour, or isovalue = 0.005). The x and y axes are in the plane of the page unless the z axis is shown explicitly in the plane next to a given orbital (contour 0.05).

Tables

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Table I.

BD-T1 VEDEs (eV) of singlet, ground-state structures (see Fig. 3) of Na3O.

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Table II.

P3 VEDEs (eV) for the triplet state of Na3O.

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Table III.

BD-T1 pole strengths for VEDEs of singlet anions.

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Table IV.

Pole strengths for VEDEs of the triplet anion.

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Table V.

BD-T1 IEs (eV) of D3h and C2v Na3O calculated as EAs of Na3O+.

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/content/aip/journal/jcp/136/22/10.1063/1.4728073
2012-06-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4728073
10.1063/1.4728073
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