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Asymmetrically solvated anion with both kinetic and thermodynamic stabilities: Theoretical studies on the cluster anions
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10.1063/1.2718953
/content/aip/journal/jcp/126/15/10.1063/1.2718953
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/15/10.1063/1.2718953

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometries for the anions at the level of . Bq schematically labels where the excess electron is localized.

Image of FIG. 2.
FIG. 2.

Optimized geometries for the anions at the level of . Bq schematically labels where the excess electron is localized.

Image of FIG. 3.
FIG. 3.

Energy decomposition analysis for a comparison of bodings between and .

Image of FIG. 4.
FIG. 4.

Optimized geometries for the anions at the level of . Bq schematically labels where the excess electron is localized. Structure optimized at the level of is also included for comparison.

Image of FIG. 5.
FIG. 5.

Optimized geometries for the anions at the level of (without functions). Bq schematically labels where the excess electron is localized.

Tables

Generic image for table
Table I.

Total energies (TEs) [in hartree, with respect to for ] and vertical electron detachment energies (VDEs) (in eV) at the level. Zero-point vibration energies (ZPEs) are calculated at the level with a scaling factor of 0.9830.

Generic image for table
Table II.

Total energies (TEs) [in hartree, with respect to for ] and vertical electron detachment energies (VDEs) (in eV) at the MP2 level. Basis sets are for the first row and for the second in italics. Zero-point vibration energies (ZPEs) are calculated at the level with a scaling factor of 0.9675. The number sin bold correspond to the lowest energies after ZPE correction.

Generic image for table
Table III.

Total energies (TEs) [in hartree, with respect to for ] and vertical electron detachment energies (VDEs) (in eV) at the MP2 level. Basis sets are for the first row and for the second in italics. Zero-point vibration energies (ZPEs) are calculated at the level with a scaling factor of 0.9675. The numbers in bold correspond to the lowest energies after ZPE correction.

Generic image for table
Table IV.

Total energies (TEs) [in hartree, with respect to for ] and vertical electron detachment energies (VDEs) (in eV) at the MP2 level. Basis sets are for the first row and (without function) for the second in italics. Zero-point vibration energies (ZPEs) are calculated at the level with a scaling factor of 0.9675 and at the level with a scaling factor of 0.9830. The numbers in bold correspond to the lowest energies after ZPE correction. The largest VDEs are also marked in bold.

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/content/aip/journal/jcp/126/15/10.1063/1.2718953
2007-04-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Asymmetrically solvated anion with both kinetic and thermodynamic stabilities: Theoretical studies on the cluster anions (HF)n−(n=3–6)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/15/10.1063/1.2718953
10.1063/1.2718953
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