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Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
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10.1063/1.4802251
/content/aip/journal/jcp/138/16/10.1063/1.4802251
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802251

Figures

Image of FIG. 1.
FIG. 1.

Isomers of [F(H2O)2].

Image of FIG. 2.
FIG. 2.

Canonical Hartree–Fock orbitals of [F(H2O)2] C2h isomer.

Image of FIG. 3.
FIG. 3.

Canonical Hartree–Fock orbitals of [F(H2O)2] C2 isomer.

Image of FIG. 4.
FIG. 4.

Canonical Hartree–Fock orbitals of [F(H2O)2] C2v isomer.

Image of FIG. 5.
FIG. 5.

Canonical Hartree–Fock orbitals of [F(H2O)2] isomer.

Image of FIG. 6.
FIG. 6.

Isomers of [Cl(H2O)2].

Image of FIG. 7.
FIG. 7.

Isomers of [F(H2O)3].

Image of FIG. 8.
FIG. 8.

Canonical Hartree–Fock orbitals of [F(H2O)3] C3 isomer.

Image of FIG. 9.
FIG. 9.

Canonical Hartree–Fock orbitals of [F(H2O)3] C3h isomer.

Image of FIG. 10.
FIG. 10.

Isomers of [Cl(H2O)3].

Tables

Generic image for table
Table I.

[F(H2O)2] total (a.u.) and relative (kcal/mol) energies.

Generic image for table
Table II.

[F(H2O)2] BD-T1 VEDEs (eV).

Generic image for table
Table III.

[F(H2O)2] VEDEs (eV).

Generic image for table
Table IV.

[Cl(H2O)2] total (a.u.) and relative (kcal/mol) energies.

Generic image for table
Table V.

[Cl(H2O)2] BD-T1 VEDEs (eV).

Generic image for table
Table VI.

[Cl(H2O)2] VEDEs (eV).

Generic image for table
Table VII.

[F(H2O)3] total (a.u.) and relative (kcal/mol) energies.

Generic image for table
Table VIII.

[F(H2O)3] VEDEs (eV).

Generic image for table
Table IX.

[Cl(H2O)3] total (a.u.) and relative (kcal/mol) energies.

Generic image for table
Table X.

[Cl(H2O)3] VEDEs (eV).

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/content/aip/journal/jcp/138/16/10.1063/1.4802251
2013-04-25
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Assignment of photoelectron spectra of halide–water clusters: Contrasting patterns of delocalization in Dyson orbitals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802251
10.1063/1.4802251
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