Measured atomic ground-state polarizabilities of 35 metallic elements

Ma, Lei; Indergaard, John; Zhang, Baiqian; Larkin, Ilia; Moro, Ramiro; Heer, Walt A. de

doi:10.1103/physreva.91.010501

Cited by 29 publications

(28 citation statements)

References 31 publications

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“…As one can notice for the ground-level scalar polarizability, agreement is good between the different theoretical results and with the new experimental one (for which we do not have any numerical value [63]). The tensor static polarizability is much smaller than the scalar one in all sources.…”

Section: Dynamic Dipole Polarizabilitysupporting

confidence: 78%

Anisotropic optical trapping as a manifestation of the complex electronic structure of ultracold lanthanide atoms: The example of holmium

Wyart

Dulieu

et al. 2017

Phys. Rev. A

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The efficiency of optical trapping is determined by the atomic dynamic dipole polarizability, whose real and imaginary parts are associated with the potential energy and photon-scattering rate respectively. In this article we develop a formalism to calculate analytically the real and imaginary parts of the scalar, vector and tensor polarizabilities of lanthanide atoms. We assume that the sum-over-state formula only comprises transitions involving electrons in the valence orbitals like 6s, 5d, 6p or 7s, while transitions involving 4f core electrons are neglected. Applying this formalism to the ground level of configuration 4f q 6s 2 , we restrict the sum to transitions implying the 4f q 6s6p configuration, which yields polarizabilities depending on two parameters: an effective transition energy and an effective transition dipole moment. Then, by introducing configurationinteraction mixing between 4f q 6s6p and other configurations, we demonstrate that the imaginary part of the scalar, vector and tensor polarizabilities is very sensitive to configuration-interaction coefficients, whereas the real part is not. The magnitude and anisotropy of the photon-scattering rate is thus strongly related to the details of the atomic electronic structure. Those analytical results agree with our detailed electronic-structure calculations of energy levels, Landé g-factors, transition probabilities, polarizabilities and van der Waals C6 coefficients, previously performed on erbium and dysprosium, and presently performed on holmium. Our results show that, although the density of states decreases with increasing q, the configuration interaction between 4f q 6s6p, 4f q−1 5d6s 2 and 4f q−1 5d 2 6s is surprisingly stronger in erbium (q = 12), than in holmium (q = 11), itself stronger than in dysprosium (q = 10).

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Section: Dynamic Dipole Polarizabilitysupporting

confidence: 78%

Anisotropic optical trapping as a manifestation of the complex electronic structure of ultracold lanthanide atoms: The example of holmium

Wyart

Dulieu

et al. 2017

Phys. Rev. A

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“…Ag [119,122] S, 4d 10 52.2 R, PP, QCISD(T) [41,120] S, 4d 10 52.46 ± 0.52 R, DK, CCSD(T) [117] S, 4d 10 36.7 R, DK, CCSD(T) [121] S, 4d 10 55.2 Semi-empirical [120] S 1/2 , 4d 10 55.3 ± 0.5 R, DK, CCSD(T) [149] S 1/2 , 4d 10 46.17 CICP [73] S 1/2 , 4d 10 45.9 ± 7.4 exp. [82] S 1/2 , 4d 10 63.1 ± 6.3 exp.…”

Section: ± 05 Recommended 30mentioning

confidence: 99%

“…Some of the data are not experimental values as indicated, but from LDA calculations of Doolen, which are listed here as well. 5 78 ± 20 R, Dirac, LDA [110] S, 3d 5 95 ± 15 NR, MCPF [117] S 3 , 3d 5 78.4 ± 7.8 DK, CASPT2 [56] S 3 , 3d 5 83.2 R, CCSD(T) [88] S, 3d 5 60.7 SIC-DFT [73] S 3 , 3d 5 S, 3d 10 53.44 NR, MCPF [119] S 1/2 , 3d 10 45.0 R, PP, QCISD(T) [41,120] S 1/2 , 3d 10 46.50 ± 0.35 R, DK, CCSD(T) [117] S 1/2 , 3d 10 40.7 ± 4.1 R, DK, CASPT2 [112] S 1/2 , 3d 10 43.7 ± 4.4 R, DK, MRCI [121] S, 3d 10 51.8 semi-empirical [122] S 1/2 , 3d 10 46.98 R, DK, CCSD(T) [88] S 1/2 , 3d 10 39.5 SIC-DFT [3,123] S 1/2 , 3d 10 41.65 CICP [124] S 1/2 , 3d 10 42.6 B3LYP/aug-cc-pVDZ [82,93] S 1/2 , 3d 10 54.7 ± 5.5 exp. [73] S 1/2 , 3d 10 58.7 ± 4.7 exp.…”

Section: Introductionmentioning

confidence: 99%

2018 Table of static dipole polarizabilities of the neutral elements in the periodic table

2018

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“…to 58.7 a.u., with 58.6 ± 4.7 a.u. being the experimental value 15 . The smaller value for the dimer relative to the free atom could well be a result of the minimal basis set used, which prevents polarization of individual atoms.…”

Section: B Bond Length Of Copper Dimer Under Applied Biasmentioning

confidence: 99%

Efficient electron open boundaries for simulating electrochemical cells

Horsfield

Todorov

2018

Phys. Rev. B

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Non-equilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and leave the computational cell. Here we present a limiting form for electron open boundaries that applies when the magnitude of the electric current is determined by the drift and diffusion of ions in solution, and which is sufficiently computationally efficient to be used with molecular dynamics. We demonstrate its capabilities by way of tight binding simulations of a parallel plate capacitor with and without a dimer situated in the space between the plates

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Measured atomic ground-state polarizabilities of 35 metallic elements

Cited by 29 publications

References 31 publications

Anisotropic optical trapping as a manifestation of the complex electronic structure of ultracold lanthanide atoms: The example of holmium

Anisotropic optical trapping as a manifestation of the complex electronic structure of ultracold lanthanide atoms: The example of holmium

2018 Table of static dipole polarizabilities of the neutral elements in the periodic table

Efficient electron open boundaries for simulating electrochemical cells

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