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Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi
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10.1063/1.3211955
/content/aip/journal/jcp/131/12/10.1063/1.3211955
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3211955

Figures

Image of FIG. 1.
FIG. 1.

Radial functions of Pb orbital before (solid line) and after (dashed line) operation of . The difference between the two radial functions is illustrated in the inset with

Image of FIG. 2.
FIG. 2.

Radial functions of the outer shell atomic orbitals of Pb from AE DK3 calculations.

Image of FIG. 3.
FIG. 3.

(a) MCSCF potential energy curves of term of PbH and (b) MCQDPT potential energy curves of term and SO-MCQDPT potential curves of 1/2 and 3/2 levels of PbH. The energy zero point in (b) was chosen to be the dissociation limit of the term.

Image of FIG. 4.
FIG. 4.

(a) MCSCF potential curves of term of BiH and (b) MCQDPT potential curves of term and SO-MCQDPT potential curves of and 1 levels of BiH. The energy zero point in (b) was chosen to be the dissociation limit of the term.

Image of FIG. 5.
FIG. 5.

The MCQDPT potential curves of the spin-free terms of PbH which have the Pb configuration at the dissociation limits. The tiny discontinuities around should be related to the intruder state problem, but they do not influence the clear judgment of the behaviors of the potential curves. AE calculations were employed and the energies have been shifted up by 20 888 a.u.

Image of FIG. 6.
FIG. 6.

The MCQDPT potential curves of the spin-free terms of BiH which have the Bi configuration at the dissociation limits. AE calculations were employed and the energies have been shifted up by 21 538 a.u.

Tables

Generic image for table
Table I.

Comparison of intermediate coupling (within configuration) SOC energy levels for BP atom relative to the ground level using different SOC treatments.

Generic image for table
Table II.

The orbital coefficients of Pb before and after being operated by the kinematic operator .

Generic image for table
Table III.

Relative energies of the low-lying atomic terms and levels of Pb and Bi from AE calculations with different correlation spaces. MCQDPT and SO-MCQDPT methods were employed.

Generic image for table
Table IV.

Errors in orbital energies and radial functions of the parametrized MCP compared to the AE references (since are essentially 0% for the two MCPs, they are not listed). a.u. is used.

Generic image for table
Table V.

Results of AE and MCP calculations for Pb and Bi (all the experimental values in this table were taken from Ref. 80 except when indicated otherwise). Only SO-MCQDPT results are presented unless indicated otherwise.

Generic image for table
Table VI.

Calculated and experimental data for PbH and BiH (all experimental values are taken from Refs. 46 and 48 and come from Ref. 108 except when noted).

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2009-09-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/12/10.1063/1.3211955
10.1063/1.3211955
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