Relativity in atomic and molecular physics

doi:10.1007/978-0-387-35069-1_1

Cited by 2 publications

(3 citation statements)

References 106 publications

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“…The calculations were performed using the variational multiconfigurational Dirac-Hartree-Fock (MCDHF) method. The details of the method can be found elsewhere [8,9]. We only review here its most important features that are needed to understand our calculations.…”

Section: The Mcdhf Methodsmentioning

confidence: 99%

“…[Xe]4f 14 5d 7 6s 2 , where [Xe] is a short notation for the xenon core, exhibits a closed 6s shell together with an open d shell. Its homologous atoms Rh (Z = 45) and Co (Z = 27) provide evidence that the (nd(n + 1)s) 9 ground state atomic configuration oscillates between the nd 7 (n + 1)s 2 and n ′ d 8 (n ′ + 1)s configurations, where n = 3 and 5 for Co and Ir, respectively, and n ′ = 4 for Rh. Similar observations are made for the neighbouring Fe-Ru-Os and Ni-Pd-Pt systems belonging to the group VIII of the periodic table.…”

Section: Introductionmentioning

confidence: 99%

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Electronic isotope shift factors for the Ir $5d^{7}6s^{2} \ ^{4}\!F_{9/2} \to (\mbox{odd},J= 9/2)$ line at 247.587 nm

Schiffmann,

Godefroid

2020

Preprint

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We present the theoretical calculations of the electronic isotope shift factors of the 5d 7 6s 2 4 F 9/2 → (odd, J = 9/2) line at 247.587 nm, that were recently used to extract nuclear mean square radii and nuclear deformations of iridium isotopes [Mukai et al. (2020)]. The fully relativistic multiconfiguration Dirac-Hartree-Fock method and the relativistic configuration interaction method were used to perform the atomic structure calculations. Additional properties such as the sharing rule, Landé g factors or phase tracking were employed to ensure an adequate description of the targeted odd level.

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Section: The Mcdhf Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electronic isotope shift factors for the Ir $5d^{7}6s^{2} \ ^{4}\!F_{9/2} \to (\mbox{odd},J= 9/2)$ line at 247.587 nm

Schiffmann,

Godefroid

2020

Preprint

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“…Small differences arise since the 3s orbital is now a correlation orbital while the 3p orbital is spectroscopic. The J = 1/2 and J = 3/2 levels are optimized together following an extended optimal level scheme (EOL) [41]. The natural-orbital basis is also computed after seven CV correlation layers.…”

Section: The 1smentioning

confidence: 99%

Natural orbitals in multiconfiguration calculations of hyperfine structure parameters

Schiffmann,

Godefroid,

Ekman

et al. 2020

Preprint

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We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used in [1]. Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore requires to be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency.

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Relativity in atomic and molecular physics

Cited by 2 publications

References 106 publications

Electronic isotope shift factors for the Ir $5d^{7}6s^{2} \ ^{4}\!F_{9/2} \to (\mbox{odd},J= 9/2)$ line at 247.587 nm

Electronic isotope shift factors for the Ir $5d^{7}6s^{2} \ ^{4}\!F_{9/2} \to (\mbox{odd},J= 9/2)$ line at 247.587 nm

Natural orbitals in multiconfiguration calculations of hyperfine structure parameters

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