Uncorrelated potential energy curves of for the basis sets , , and .
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.
Plot of (in atomic units) vs (in ) for the cc-pVQZ basis set. See text.
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 .
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.
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 .
Resolution of the total potential energy curve of in terms of the components identified in Eq. (5.1).
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.
Electric quadrupole moment of the fluorine atom in atomic units .
Values of the ratios and for and .
Dispersion coefficients and for neon and fluorine dimers.
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.
Complete long-range potential energy curve for the fluorine molecule. Energies in microhartree.
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