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Relativistic contributions to single and double core electron ionization energies of noble gases
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10.1063/1.3621833
/content/aip/journal/jcp/135/5/10.1063/1.3621833
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/5/10.1063/1.3621833

Figures

Image of FIG. 1.
FIG. 1.

The ratio of the relativistic corrections for the 1s single ionization () and double ionization potentials () for the noble gas series from Ne to Rn. Values were obtained using the Dirac–Coulomb (DC) and Dirac–Coulomb–Gaunt (DCG) Hamiltonians. The frozen-orbital values are also depicted. For details, see text.

Image of FIG. 2.
FIG. 2.

Calculated relaxation induced relativistic energies (with opposite sign) in the 1s single and double ionization potentials ( and ). Values from both Dirac–Coulomb (DC) and Dirac–Coulomb–Gaunt (DCG) levels (in eV) are shown. Details can be found in text.

Image of FIG. 3.
FIG. 3.

The ratio of the relativistic electron-electron interaction corrections in the 1s single and double ionization potentials for the noble gas series from Ne to Rn. The ratio is depicted for the Gaunt and (frequency-independent) transverse Breit correction from the GRASP code package and for the Gaunt correction from the DIRAC package. For more details, see text.

Tables

Generic image for table
Table I.

Calculated 1s single and double ionization potentials (IPs and DIPs, respectively) in eVs. Relativistic corrections are given after the nonrelativistic values. Details can be found in text.

Generic image for table
Table II.

Calculated relaxation energy contributions to the 1s single and double ionization energies ( and , respectively) in the nonrelativistic (NR), Dirac–Coulomb (DC), and Dirac–Coulomb–Gaunt (DCG) level (in eV). Details can be found in text.

Generic image for table
Table III.

Calculated relaxation induced relativistic energies in the 1s single and double ionization potentials ( and , respectively). Values from both Dirac–Coulomb (DC) and Dirac–Coulomb–Gaunt (DCG) levels (in eV) are given. Details can be found in text.

Generic image for table
Table IV.

Calculated 1s single and double ionization energies (in eV) with the Gaussian and Fermi nuclei. Dirac–Coulomb and Dirac–Coulomb–Gaunt levels of theory were used. All values were obtained using the relaxed orbitals. Details can be found in text.

Generic image for table
Table V.

Calculated 1s single and double ionization energies (in eV) with two different nuclear radii and their difference. Values were obtained using relaxed orbitals. Details can be found in text.

Generic image for table
Table VI.

Calculated relativistic electron-electron interaction corrections (in eV) in the Gaunt and frequency-independent transverse Breit formalism obtained by the GRASP code package. For comparison, values for the Gaunt correction obtained by the DIRAC code are given. For details see the text.

Generic image for table
Table VII.

Fitting parameters for Z-scaling of (D)IPs and relativistic contributions. For details, see the text.

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/content/aip/journal/jcp/135/5/10.1063/1.3621833
2011-08-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic contributions to single and double core electron ionization energies of noble gases
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/5/10.1063/1.3621833
10.1063/1.3621833
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