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Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
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10.1063/1.1942467
/content/aip/journal/jcp/123/3/10.1063/1.1942467
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/3/10.1063/1.1942467

Figures

Image of FIG. 1.
FIG. 1.

Graphical representation of the first-order energy and wave operator contributions for the “hole problem.”

Image of FIG. 2.
FIG. 2.

Graphical representation of terms involving the operator.

Image of FIG. 3.
FIG. 3.

Graphical representation of terms involving the operator.

Image of FIG. 4.
FIG. 4.

Graphical representation of terms involving only the Coulombic interaction.

Tables

Generic image for table
Table I.

Total SO splitting compared to the one-electron one at the AL-DCF level of calculation for Cl, Br, I, At, Ag, Au, Rb, Cs, In, and Tl.

Generic image for table
Table II.

Spin-orbit pseudopotential for Cl, Br, I, and At obtained from an averaged level Dirac–Coulomb–Fock all-electron calculation (AL-DCF in the text). All the extracted SOPPs have the form .

Generic image for table
Table III.

Spin-orbit splitting (in ) of the ground state calculated with the MOLPRO package using AL-DCF-SCPP for Cl, Br, I, and At.

Generic image for table
Table IV.

Total SO splitting compared to the one-electron one at the AL-CI [singles plus doubles (Ref. 17)] level of calculation for Cl, Br, I, and At.

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/content/aip/journal/jcp/123/3/10.1063/1.1942467
2005-07-27
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/3/10.1063/1.1942467
10.1063/1.1942467
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