Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

Desclaux, J. P.

doi:10.1016/0092-640x(73)90020-x

Cited by 1,362 publications

(521 citation statements)

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“…The Breit interaction was included in the later two calculations [7,8]. In 1973, Desclaux [9] published complete DHF studies of atoms with Z = 1-120 and Mann and Waber [10] published DHF studies of the lanthanides, including effects of the Breit interaction. The DHF equations remain as the starting point for relativistic many-body studies of atoms and versatile multiconfiguration DHF codes are publically available; notably the codes of Desclaux [11] and Grant et al [12].…”

Section: Introduction and Overviewmentioning

confidence: 99%

All-Order Methods for Relativistic Atomic Structure Calculations

Safronova¹,

Johnson²

2008

Advances in Atomic, Molecular, and Optical Physics

116

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All-order extensions of relativistic atomic many-body perturbation theory are described and applied to predict properties of heavy atoms. Limitations of relativistic many-body perturbation theory are first discussed and the need for all-order calculations is established. An account is then given of relativistic all-order calculations based on a linearized version of the coupled-cluster expansion. This account is followed by a review of applications to energies, transition matrix elements, and hyperfine constants. The need for extensions of the linearized coupled-cluster method is discussed in light of accuracy limits, the availability of new computational resources, and precise modern experiments. For monovalent atoms, calculations that include nonlinear terms and triple excitations in the coupled-cluster expansion are described. For divalent atoms, results from second-and third-order perturbation theory calculations are given, along with results from configuration-interaction calculations and mixed configuration interaction-many-body perturbation theory calculations. Finally, applications of all-order methods to atomic parity nonconservation, polarizabilities, C 3 and C 6 coefficients, and isotope shifts are given.

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Section: Introduction and Overviewmentioning

confidence: 99%

All-Order Methods for Relativistic Atomic Structure Calculations

Safronova¹,

Johnson²

2008

Advances in Atomic, Molecular, and Optical Physics

116

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“…Element 114 has a quasiclosed 7pll2 valence shell, which experiences relativistic contraction and stabilization. Figure 1 presents the Dirac-Fock binding energies [19] of the npll2 orbital in group 14 against the atomic number Z. From carbon to tin a decrease in the binding energy is observed, as the atomic number increases.…”

Section: Resultsmentioning

confidence: 99%

Atomic properties of elements 114 and 118 and their adsorption on inert surfaces

Borschevsky

Pershina

Eliav

et al. 2012

EPJ Web of Conferences

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Abstract. We present fully relativistic coupled cluster calculations of ionization potentials, electron affinities, and polarizabilities of superheavy elements 114 and 118, along with their lighter homologues, lead and radon. The combination of the 4-component Dirac Hamiltonian with the state of the art coupled cluster approach allows us to achieve very good agreement with experimental values for the lighter elements; similar precision can be expected for our predictions for the superheavy atoms. The trends in the atomic properties are discussed, demonstrating the strong relativistic effects. Using the calculated atomic properties, adsorption enthalpies of the superheavy atoms on inert surfaces are estimated and shown to be rather low for both elements.

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“…The magnitude of the fluctuating electric field gradient can be estimated as follows. For a 5d electron we have r −3 of the order of 4 · 10 31 m −3 [11], which yields for a 5d z 2 electron an EFG of the order of 3 · 10 22 V/m 2 . With the nuclear quadrupole moment of the I = 5/2 state Q = 2.36 b we obtain eQV zz /(4I(2I − 1)) of about 0.2 µeV.…”

Section: Discussionmentioning

confidence: 99%

A Comparative Time Differential Perturbed Angular Correlation Study of the Nuclear Quadrupole Interaction in HfF₄·HF·2H₂O Using ^180mHf and ¹⁸¹Hf(β–)¹⁸¹Ta as Nuclear Probes: Is Ta an Innocent Spy?

Butz

Das

Manzhur

2009

Zeitschrift Für Naturforschung A

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We report on a comparative study of the nuclear quadrupole interaction of the nuclear probes 180m Hf and 181 Hf(β − ) 181 Ta in HfF 4 ·HF·2H 2 O using time differential perturbed angular correlations (TDPAC) at 300 K. For the first probe, assuming a Lorentzian frequency distribution, we obtained ω Q = 103(4) Mrad/s, an asymmetry parameter η = 0.68(3), a linewidth δ = 7.3(3.9)%, and full anisotropy within experimental accuracy. For the second probe, assuming a Lorentzian frequency distribution, we obtained three fractions: (1) with 56.5(7)%, ω Q = 126.64(4) Mrad/s and η = 0.9241(4) with a rather small distribution δ = 0.40(8)% which is attributed to HfF 4 ·HF·2H 2 O; (2) with 4.6(4)%, ω Q = 161.7(3) Mrad/s and η = 0.761(4) assuming no line broadening which is tentatively attributed to a small admixture of Hf 2 OF 6 ·H 2 O; (3) the remainder of 39.0(7)% accounts for a rapid loss of anisotropy and is modelled by a perturbation function with a sharp frequency multiplied by an exponential factor exp(−λt) with λ = 0.55(2) ns −1 . Whereas the small admixture of Hf 2 OF 6 ·H 2 O escapes detection by the 180m Hf probe, there is no rapid loss of roughly half the anisotropy as is the case with 181 Hf(β − ) 181 Ta. This loss could in principle be due to fluctuating electric field gradients originating from movements of nearest neighbour HF adducts and/or H 2 O molecules after nuclear transmutation to the foreign atom Ta which are absent for the isomeric probe. Alternatively, paramagnetic Ta ions could lead to fluctuating magnetic dipole fields which, when combined with fluctuating electric field gradients, could also lead to a rapid loss of anisotropy. In any case, Ta is not an "innocent spy" in this compound.Although 180m Hf is not a convenient probe for conventional spectrometers, the use of fast digitizers and software coincidences would allow to use all γ-quanta in the stretched cascade which would greatly improve the efficiency of the spectrometer. 180m Hf could also serve as a Pu analogue in toxicity studies.

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Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

Cited by 1,362 publications

References 6 publications

All-Order Methods for Relativistic Atomic Structure Calculations

All-Order Methods for Relativistic Atomic Structure Calculations

Atomic properties of elements 114 and 118 and their adsorption on inert surfaces

A Comparative Time Differential Perturbed Angular Correlation Study of the Nuclear Quadrupole Interaction in HfF₄·HF·2H₂O Using ^180mHf and ¹⁸¹Hf(β–)¹⁸¹Ta as Nuclear Probes: Is Ta an Innocent Spy?

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Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

Cited by 1,362 publications

References 6 publications

All-Order Methods for Relativistic Atomic Structure Calculations

All-Order Methods for Relativistic Atomic Structure Calculations

Atomic properties of elements 114 and 118 and their adsorption on inert surfaces

A Comparative Time Differential Perturbed Angular Correlation Study of the Nuclear Quadrupole Interaction in HfF4·HF·2H2O Using 180mHf and 181Hf(β–)181Ta as Nuclear Probes: Is Ta an Innocent Spy?

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A Comparative Time Differential Perturbed Angular Correlation Study of the Nuclear Quadrupole Interaction in HfF₄·HF·2H₂O Using ^180mHf and ¹⁸¹Hf(β–)¹⁸¹Ta as Nuclear Probes: Is Ta an Innocent Spy?