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Ab initio potential energy curve of . IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces
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10.1063/1.3139114
/content/aip/journal/jcp/130/20/10.1063/1.3139114
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3139114

Figures

Image of FIG. 1.
FIG. 1.

Uncorrelated potential energy curves of for the basis sets , , and .

Image of FIG. 2.
FIG. 2.

Closeup of the uncorrelated potential energy curve of for . Shown are the values for the cc-pVQZ and cc-pV6Z basis sets superimposed on the quadrupole interaction curve.

Image of FIG. 3.
FIG. 3.

Plot of (in atomic units) vs (in ) for the cc-pVQZ basis set. See text.

Image of FIG. 4.
FIG. 4.

Plots of (in a.u.) vs (in ) in the range . for cc-pVXZ calculations with and the CBS limit. Left panel: . Right panel: . Open symbols: CISD values. Solid symbols: CCSD(T) values in , near-full-CI values in .

Image of FIG. 5.
FIG. 5.

Plots of at the CCSD(T) level vs at the CISD level for over the range . Upper panel: DZ and TZ basis sets. Lower panel: QZ basis set and CBS limit.

Image of FIG. 6.
FIG. 6.

Plots of at higher CI-x levels vs at the CISD level for . Upper panel: DZ values for the excitation levels over the range . Lower panel: TZ values for the excitation levels over the range .

Image of FIG. 7.
FIG. 7.

Resolution of the total potential energy curve of in terms of the components identified in Eq. (5.1).

Image of FIG. 8.
FIG. 8.

Solid lines and symbols: ground state potential energy curve for . Upper panel: Complete curve. Lower panel: Enlargement of the long-range region. Dashed curves and open symbols: Approximate curves for two low states. The shown symbols are calculated values.

Tables

Generic image for table
Table I.

Electric quadrupole moment of the fluorine atom in atomic units .

Generic image for table
Table II.

Values of the ratios and for and .

Generic image for table
Table III.

Dispersion coefficients and for neon and fluorine dimers.

Generic image for table
Table IV.

The dispersion constants , , and , of the molecule resulting from a Smith–Thakkar fit to the correlation potential obtained for the cc-pVDZ atomic orbital basis.

Generic image for table
Table V.

Complete long-range potential energy curve for the fluorine molecule. Energies in microhartree.

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/content/aip/journal/jcp/130/20/10.1063/1.3139114
2009-05-22
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3139114
10.1063/1.3139114
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