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Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects
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10.1063/1.4803148
/content/aip/journal/jcp/138/17/10.1063/1.4803148
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803148

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution of the 6s to 8s all-electron valence orbitals of element 120 obtained from numerical MCDHF calculations for the ground state.

Tables

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Table I.

Summary of the core size, the number of configurations and -levels as well as of the mean absolute errors of the term-energies E, the valence energies E, and the nonrelativistic configurations E for the optimization of the -, -, and -projectors; all energies in cm.

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Table II.

Loss in total valence energy of ground, first and second excited states for the uncontracted one-component basis sets with respect to the HF limit (HF,uc), and for the contracted one-component basis sets compared to the primitive ones (CASSCF,c; CISD,c; CISD+Q,c). +Q: Davidson-corrected; Δ: difference between the errors of the ground state and the th excited state; all values in eV.

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Table III.

Loss in total valence energy of ground, first and second excited states for the uncontracted two-component basis sets with respect to the HF limit (HF,uc), and for the contracted two-component basis sets compared to the primitive ones (CASSCF,c; CISD,c;). Δ: difference between the errors of the ground state and the th ionic state; all values in eV.

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Table IV.

Excitation energies for the elements 119 and 120 calculated with the FSCC method. All listed states have closed 7 7 7 shells. AE(+B) denotes all-electron results including Breit contributions, PP(+QED) are pseudopotential results including Breit and QED contributions. Absolute deviations Δ = PP(+QED) − AE(+B); relative errors (%) are given in parentheses; QED: QED contributions calculated with GRASP; Δ = Δ + QED: QED-corrected absolute deviations; Δ: PP fitting error calculated with GRASP. All values in cm.

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Table V.

Bond distances (in Å) and force constants (in N m) for the monohydrides, monofluorides, monochlorides, and their cations of the elements 119 and 120 from PP calculations with contracted (c) and uncontracted (uc) basis sets in comparison to AE results obtained with the DC Hamiltonian. Absolute errors of PP results with respect to AE DC reference data are listed under Δ = PP − AE. % denotes the corresponding relative errors.

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/content/aip/journal/jcp/138/17/10.1063/1.4803148
2013-05-06
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4803148
10.1063/1.4803148
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