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Symmetry-adapted-cluster configuration interaction study of the doublet states of : Potential energy curves, dipole moments, and transition dipole moments
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10.1063/1.2710260
/content/aip/journal/jcp/126/12/10.1063/1.2710260
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/12/10.1063/1.2710260

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves for a series of states of (solid lines) in comparison with the reference data (dashed lines, plotted with the vertical shift to fit the calculated curve in the minimum point of state).

Image of FIG. 2.
FIG. 2.

Potential energy curves for a series of , , and states of (solid lines) in comparison with the reference data (dashed lines, plotted with the vertical shift to fit the calculated curve in the minimum point of state).

Image of FIG. 3.
FIG. 3.

DMs as a function of the H–Cl distance for a series of states of and comparison with the data of Ref. 16 for (dashed line).

Image of FIG. 4.
FIG. 4.

DMs as a function of the H–Cl distance for a series of , , and states of and comparison with the data of Ref. 16 for (dashed line).

Image of FIG. 5.
FIG. 5.

TDMs from to the three higher states of symmetry of as a function of the H–Cl distance in comparison with the data of Ref. 16 (dashed lines).

Image of FIG. 6.
FIG. 6.

TDMs from to a series of states, , and states of as a function of the H–Cl distance in comparison with the data of Ref. 16 (dashed lines). Plots a–e are given separately for each final state.

Image of FIG. 7.
FIG. 7.

TDM from to the two higher states of symmetry (a) and from to state (b) of .

Tables

Generic image for table
Table I.

Comparison of the calculated (including the data of Table VIII of Ref. 16) and experimental spectroscopic constants for : dissociation energy , equilibrium distance , vertical transition energy , , and vibrational constants and . The latter are given for both and .

Generic image for table
Table II.

Calculated dissociation paths for 12 states of .

Generic image for table
Table III.

Vibrational levels calculated from the potential curves for the two bound states of and with respect to the corresponding energies in Hartree at .

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/content/aip/journal/jcp/126/12/10.1063/1.2710260
2007-03-30
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: Potential energy curves, dipole moments, and transition dipole moments
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/12/10.1063/1.2710260
10.1063/1.2710260
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