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Reliable modeling of the electronic spectra of realistic uranium complexes
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10.1063/1.4812360
/content/aip/journal/jcp/139/3/10.1063/1.4812360
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4812360

Figures

Image of FIG. 1.
FIG. 1.

Three layers of the uranyl-saldien complex in the crystal structure.

Image of FIG. 2.
FIG. 2.

Model structure of the uranyl-saldien complex (drawn with ADFGUI ).

Image of FIG. 3.
FIG. 3.

Lewis structure of the uranyl-saldien complex.

Image of FIG. 4.
FIG. 4.

Evaluation of the lowest-lying valence orbitals of uranyl upon saldien ligation. These DFT/CAM-B3LYP-B orbital energies were adjusted to the energy of the HOMO.

Image of FIG. 5.
FIG. 5.

Model structure of the uranyl-saldien complex with 2 DMSOs.

Tables

Generic image for table
Table I.

Singlet-singlet spin–free vertical excitation energies of the [UO] molecule ( = 1.708 Å): comparison of different methods (in eV).

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Table II.

Spin–free vertical excitation energies of the [UO] molecule ( = 1.742 Å): comparison of different methods (in eV).

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Table III.

Lowest singlet-singlet vertical excitation energies for the UO(saldien) molecule (in eV): effect of exchange–correlation functionals and ECP.

Generic image for table
Table IV.

Lowest singlet-singlet vertical excitation energies for the UO(saldien) molecule (in eV). Comparison of the TD-DFT and CR-EOMCCSd(t) methods using the LC ECP.

Generic image for table
Table V.

Lowest singlet-singlet vertical excitation energies for the [UO(saldien)] molecule (in eV). Comparison of the TDA/CAM-B3LYP-B and experimental results.

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/content/aip/journal/jcp/139/3/10.1063/1.4812360
2013-07-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reliable modeling of the electronic spectra of realistic uranium complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/3/10.1063/1.4812360
10.1063/1.4812360
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