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Theoretical prediction on the structures and stability of the noble-gas containing anions FNgCC (Ng=He, Ar, Kr, and Xe)
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10.1063/1.4766326
/content/aip/journal/jcp/137/19/10.1063/1.4766326
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766326

Figures

Image of FIG. 1.
FIG. 1.

Schematic plot of FNgCC.

Image of FIG. 2.
FIG. 2.

Schematic plots of TS1 and TS2 structures.

Image of FIG. 3.
FIG. 3.

Potential energy curve of FArCC. The energies were calculated at the CCSD(T)/aug-cc-pVTZ level. The FArCC energies are relative to F + Ar + CC(S) with F−Ar distance fixed at 2.211 Å and C−C distance fixed at 1.292 Å.

Image of FIG. 4.
FIG. 4.

Contour plots of the calculated electron density (MP2/aug-cc-pVDZ) of FHeCC, FArCC, FKrCC, and FXeCC.

Image of FIG. 5.
FIG. 5.

Contour plots of the calculated Laplacian of electron density (MP2/aug-cc-pVDZ) for FNgCC in which the blue contour lines are in regions of electron concentration and the red contour lines are in regions of electron depletion.

Image of FIG. 6.
FIG. 6.

The calculated structure of F…(NgCC)2 at MPW1PW91/aug-cc-pVTZ level. The point group symmetry is C2h for Ng=He, and is D∞h for Ng=Ar, Kr, and Xe.

Tables

Generic image for table
Table I.

Calculated bond lengths (Å) and bond angles (°) of FNgCC.

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Table II.

Calculated S-T gap and energies relative to FNgCC (kcal/mol).

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Table III.

Calculated bond lengths (Å) and bond angles (°) of the transition states.

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Table IV.

Calculated barrier heights (kcal/mol).

Generic image for table
Table V.

Calculated T1 values at CCSD/aptz//MPW1PW91/aptz level.

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Table VI.

Calculated harmonic vibrational frequencies (cm−1) of FNgCC.

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Table VII.

Calculated atomic charges.a

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/content/aip/journal/jcp/137/19/10.1063/1.4766326
2012-11-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical prediction on the structures and stability of the noble-gas containing anions FNgCC− (Ng=He, Ar, Kr, and Xe)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/19/10.1063/1.4766326
10.1063/1.4766326
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