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Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers
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10.1063/1.4804164
/content/aip/journal/jcp/138/19/10.1063/1.4804164
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804164

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves for the ground state of the Li molecule with various CC methods in the POL1 basis set.

Image of FIG. 2.
FIG. 2.

Potential energy curves for the ground and excited states of the Li molecule with the FS-CCSD (2,0) method for Li(2s)+Li(2s), Li(2s)+Li(2p), and Li(2s)+Li(3s) dissociation limits: (a)POL1 basis set and (b)ANO-RCC basis set.

Image of FIG. 3.
FIG. 3.

Potential energy curves for the ground state of the Na molecule with various CC methods in the ANO-RCC basis set.

Image of FIG. 4.
FIG. 4.

Potential energy curves for the ground and excited states of the Na molecule with the FS-CCSD (2,0) method in the ANO-RCC basis set for Na(3s)+Na(3s), Na(3s)+Na(3p), and Na(3s)+Na(4s) dissociation limits.

Tables

Generic image for table
Table I.

Adiabatic excitation energies (eV) for the Li molecule in the POL1 and ANO-RCC basis sets.

Generic image for table
Table II.

Spectroscopic constants ( in Å; in eV, ω, ω in cm) for the Li molecule in the POL1 and ANO-RCC basis sets and IH-FS-CCSD (2,0) method.

Generic image for table
Table III.

Adiabatic excitation energies (eV) for the Na molecule in the POL1 and ANO-RCC basis sets.

Generic image for table
Table IV.

Spectroscopic constants ( in Å; in eV, ω, ω in cm) for the Na molecule in the POL1 and ANO-RCC basis sets and IH-FS-CCSD (2,0) method.

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/content/aip/journal/jcp/138/19/10.1063/1.4804164
2013-05-16
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804164
10.1063/1.4804164
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