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Electronic structure and spectrum of and
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10.1063/1.2121608
/content/aip/journal/jcp/123/20/10.1063/1.2121608
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2121608

Figures

Image of FIG. 1.
FIG. 1.

Excited-state curves of (A) and (B) along the U–O symmetric stretching path, obtained from CASPT2 calculations without inclusion of spin-orbit coupling. Excitations out of are presented by the solid lines, excitations out of are presented by the dotted lines, excitations out of are presented by the dash-dot-dash-dot lines, and excitations out of are presented by the dashed lines.

Image of FIG. 2.
FIG. 2.

Excited-state curves of (A) and (B) along the U–O symmetric stretching path, obtained from CASPT2 calculations after inclusion of spin-orbit coupling. The composition of the different states in terms of SOF states is (for the ground-state equilibrium U–O distance) given in Tables VI and VII.

Tables

Generic image for table
Table I.

: SOF vertical excitation energies at different levels of approximation.

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Table II.

: SOF vertical excitation energies at different levels of approximation.

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Table III.

Composition of the orbitals involved in the electronic transitions in and .

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Table IV.

: SOF electronic spectrum.

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Table V.

: SOF electronic spectrum.

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Table VI.

: Vertical excitation energies with SOC.

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Table VII.

: Adiabatic spectrum with SOC.

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Table VIII.

: Vertical excitation energies with SOC.

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Table IX.

: Adiabatic spectrum with SOC.

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/content/aip/journal/jcp/123/20/10.1063/1.2121608
2005-11-22
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure and spectrum of UO22+ and UO2Cl42−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2121608
10.1063/1.2121608
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